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

C30H24F4N8O — CID 174354541

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

(2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 174354541) has the molecular formula C30H24F4N8O and a molecular weight of 588.57 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 174354541
• Molecular Formula: C30H24F4N8O
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.20
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: O[C@@](CNCCc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)n1)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C30H24F4N8O/c31-20-3-1-19(2-4-20)29-28(26-8-6-22(33)14-42(26)40-29)25-9-12-37-27(39-25)10-11-35-15-30(43,16-41-18-36-17-38-41)23-7-5-21(32)13-24(23)34/h1-9,12-14,17-18,35,43H,10-11,15-16H2/t30-/m0/s1
• InChIKey: CKUJQIBQFIEDOH-PMERELPUSA-N
• XLogP: 4.33
• TPSA: 106.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 174354541) is (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

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

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is O[C@@](CNCCc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(F)ccc23)n1)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is CKUJQIBQFIEDOH-PMERELPUSA-N. The full InChI is InChI=1S/C30H24F4N8O/c31-20-3-1-19(2-4-20)29-28(26-8-6-22(33)14-42(26)40-29)25-9-12-37-27(39-25)10-11-35-15-30(43,16-41-18-36-17-38-41)23-7-5-21(32)13-24(23)34/h1-9,12-14,17-18,35,43H,10-11,15-16H2/t30-/m0/s1.

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

(2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 588.57 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2,4-difluorophenyl)-1-[2-[4-[6-fluoro-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]ethylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 174354541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).