(2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C30H23F4N7O — CID 171811706

About (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 171811706) has the molecular formula C30H23F4N7O and a molecular weight of 573.55 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 171811706
• Molecular Formula: C30H23F4N7O
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.19
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: O[C@@](CNCc1cc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)ccn1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H23F4N7O/c31-21-3-1-19(2-4-21)29-28(27-8-6-23(33)14-41(27)39-29)20-9-10-37-24(11-20)13-35-15-30(42,16-40-18-36-17-38-40)25-7-5-22(32)12-26(25)34/h1-12,14,17-18,35,42H,13,15-16H2/t30-/m0/s1
• InChIKey: BONOFTMDWNLLAM-PMERELPUSA-N
• XLogP: 4.89
• TPSA: 93.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 171811706) is (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is O[C@@](CNCc1cc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)ccn1)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is BONOFTMDWNLLAM-PMERELPUSA-N. The full InChI is InChI=1S/C30H23F4N7O/c31-21-3-1-19(2-4-21)29-28(27-8-6-23(33)14-41(27)39-29)20-9-10-37-24(11-20)13-35-15-30(42,16-40-18-36-17-38-40)25-7-5-22(32)12-26(25)34/h1-12,14,17-18,35,42H,13,15-16H2/t30-/m0/s1.

What are the key properties of (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

(2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 573.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1-[[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]-2-pyridinyl]methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 171811706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).