(3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide

C29H20F4N8O2 — CID 171811776

About (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide

(3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 171811776) has the molecular formula C29H20F4N8O2 and a molecular weight of 588.53 g/mol. Its IUPAC name is (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

• Compound Name: (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
• PubChem CID: 171811776
• Molecular Formula: C29H20F4N8O2
• Molecular Weight: 588.53 g/mol
• Exact Mass: 588.16
• IUPAC Name: (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
• SMILES: O=C(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)n1
• InChI: InChI=1S/C29H20F4N8O2/c30-18-3-1-17(2-4-18)27-26(24-8-6-20(32)13-41(24)39-27)23-9-10-35-28(37-23)38-25(42)12-29(43,14-40-16-34-15-36-40)21-7-5-19(31)11-22(21)33/h1-11,13,15-16,43H,12,14H2,(H,35,37,38,42)/t29-/m1/s1
• InChIKey: DSLJFTYMBKXAFV-GDLZYMKVSA-N
• XLogP: 4.52
• TPSA: 123.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide?

The IUPAC name of (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide (CID 171811776) is (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide.

What is the SMILES notation for (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide?

The canonical SMILES for (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide is O=C(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)Nc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)n1.

What is the InChIKey of (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide?

The InChIKey is DSLJFTYMBKXAFV-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H20F4N8O2/c30-18-3-1-17(2-4-18)27-26(24-8-6-20(32)13-41(24)39-27)23-9-10-35-28(37-23)38-25(42)12-29(43,14-40-16-34-15-36-40)21-7-5-19(31)11-22(21)33/h1-11,13,15-16,43H,12,14H2,(H,35,37,38,42)/t29-/m1/s1.

What are the key properties of (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide?

(3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 588.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2,4-difluorophenyl)-N-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 171811776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).