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Molecule
2-[[4-[6-[(4-Cyano-2-Fluorophenyl)Methoxy]-2-Pyridinyl]-1-Piperidinyl]Methyl]-1-[(2S)-2-Oxetanylmethyl]-1H-Benzimidazole-6-Carboxylic Acid
CAS: 2230198-02-2 · C31H30FN5O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2230198-02-2
- Molecular Formula
- C31H30FN5O4
- Molecular Mass
- 555.61 g/mol
Identifiers
CAS Registry Number
2230198-02-2
SMILES
N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChI Key
HYBAKUMPISVZQP-DEOSSOPVSA-N
InChI
InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
Names and Synonyms
- 2-[[4-[6-[(4-Cyano-2-Fluorophenyl)Methoxy]-2-Pyridinyl]-1-Piperidinyl]Methyl]-1-[(2S)-2-Oxetanylmethyl]-1H-Benzimidazole-6-Carboxylic Acid Systematic Name
- 1H-Benzimidazole-6-carboxylic acid, 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]- Synonym
- 2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid Synonym
- PF-06882961 Synonym
- PF 06882961 Synonym
- Danuglipron Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 555.61 g/mol | CAS Common Chemistry |
| 555.6100000000004 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(F)=C1)COC=2N=C(C=CC2)C3CCN(CC4=NC=5C=CC(=CC5N4CC6OCC6)C(=O)O)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HYBAKUMPISVZQP-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | 2-[[4-[6-[(4-Cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1-piperidinyl]methyl]-1-[(2S)-2-oxetanylmethyl]-1H-benzimidazole-6-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 113.5 Ų | RDKit |
| LogP | 4.887780000000004 | RDKit |
| 4.8878 | RDKit | |
| Molar Refractivity | 147.98529999999982 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3548 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 555.22818266 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 555.61 g/mol. Edit any field — others recompute live.
