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Molecule
Setipiprant
CAS: 866460-33-5 · C24H19FN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 866460-33-5
- Molecular Formula
- C24H19FN2O3
- Molecular Mass
- 402.43 g/mol
Identifiers
CAS Registry Number
866460-33-5
SMILES
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChI Key
IHAXLPDVOWLUOS-UHFFFAOYSA-N
InChI
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
Names and Synonyms
- Setipiprant Common Name
- 5H-Pyrido[4,3-b]indole-5-acetic acid, 8-fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)- Synonym
- 8-Fluoro-1,2,3,4-tetrahydro-2-(1-naphthalenylcarbonyl)-5H-pyrido[4,3-b]indole-5-acetic acid Synonym
- Setipiprant Synonym
- ACT 129968 Synonym
- 2-(2-(1-Naphthoyl)-8-fluoro-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.43 g/mol | CAS Common Chemistry |
| 402.4250000000001 g/mol | RDKit | |
| 402.425 g/mol | RDKit | |
| 403.433 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CN1C=2C=CC(F)=CC2C3=C1CCN(C(=O)C4=CC=CC=5C=CC=CC54)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29) | CAS Common Chemistry |
| InChI Key | InChIKey=IHAXLPDVOWLUOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Setipiprant | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.54 Ų | RDKit |
| LogP | 4.216700000000004 | RDKit |
| 4.2167 | RDKit | |
| Molar Refractivity | 111.92430000000003 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 402.13797068800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 402.43 g/mol. Edit any field — others recompute live.
