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Molecule
N-[3-[(4As,7As)-2-Amino-4A,5-Dihydro-4H-Furo[3,4-D][1,3]Thiazin-7A(7H)-Yl]-4-Fluorophenyl]-5-Fluoro-2-Pyridinecarboxamide
CAS: 1262036-50-9 · C18H16F2N4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1262036-50-9
- Molecular Formula
- C18H16F2N4O2S
- Molecular Mass
- 390.41 g/mol
Identifiers
CAS Registry Number
1262036-50-9
SMILES
N=C1N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1
InChI Key
NIDRNVHMMDAAIK-YPMLDQLKSA-N
InChI
InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1
Names and Synonyms
- N-[3-[(4As,7As)-2-Amino-4A,5-Dihydro-4H-Furo[3,4-D][1,3]Thiazin-7A(7H)-Yl]-4-Fluorophenyl]-5-Fluoro-2-Pyridinecarboxamide Systematic Name
- 2-Pyridinecarboxamide, N-[3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro- Synonym
- N-[3-[(4aS,7aS)-2-Amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide Synonym
- LY 2886721 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.41 g/mol | CAS Common Chemistry |
| 390.4150000000002 g/mol | RDKit | |
| 390.415 g/mol | RDKit | |
| 390.408 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(F)C(=C1)C23N=C(SCC3COC2)N)C4=NC=C(F)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6,10H,7-9H2,(H2,21,24)(H,23,25)/t10-,18-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NIDRNVHMMDAAIK-YPMLDQLKSA-N | CAS Common Chemistry |
| Name | N-[3-[(4aS,7aS)-2-Amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl]-5-fluoro-2-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.10000000000001 Ų | RDKit |
| 87.1 Ų | RDKit | |
| LogP | 2.724970000000001 | RDKit |
| 2.725 | RDKit | |
| 2.76 | chempirical lib | |
| Molar Refractivity | 97.85560000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 390.09620319199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 390.41 g/mol. Edit any field — others recompute live.
