(2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

C30H26F3N7O — CID 174354761

About (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol

(2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 174354761) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• PubChem CID: 174354761
• Molecular Formula: C30H26F3N7O
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.22
• IUPAC Name: (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
• SMILES: C=N/C=C\C(=C/C)c1c(-c2ccc(F)cc2)nn2c(NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cccc12
• InChI: InChI=1S/C30H26F3N7O/c1-3-20(13-14-34-2)28-26-5-4-6-27(40(26)38-29(28)21-7-9-22(31)10-8-21)36-16-30(41,17-39-19-35-18-37-39)24-12-11-23(32)15-25(24)33/h3-15,18-19,36,41H,2,16-17H2,1H3/b14-13-,20-3+/t30-/m0/s1
• InChIKey: WXXIRIHHEIXRQI-YTPZUBATSA-N
• XLogP: 5.63
• TPSA: 92.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The IUPAC name of (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 174354761) is (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol.

What is the SMILES notation for (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The canonical SMILES for (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is C=N/C=C\C(=C/C)c1c(-c2ccc(F)cc2)nn2c(NC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cccc12.

What is the InChIKey of (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

The InChIKey is WXXIRIHHEIXRQI-YTPZUBATSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-3-20(13-14-34-2)28-26-5-4-6-27(40(26)38-29(28)21-7-9-22(31)10-8-21)36-16-30(41,17-39-19-35-18-37-39)24-12-11-23(32)15-25(24)33/h3-15,18-19,36,41H,2,16-17H2,1H3/b14-13-,20-3+/t30-/m0/s1.

What are the key properties of (2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol?

(2S)-2-(2,4-difluorophenyl)-1-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 557.58 g/mol, XLogP of 5.63, 10 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-[[2-(4-fluorophenyl)-3-[(1Z,3E)-1-(methylideneamino)penta-1,3-dien-3-yl]pyrazolo[1,5-a]pyridin-7-yl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 174354761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).