1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C34H24ClF4N7O2 — CID 86567905

About 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 86567905) has the molecular formula C34H24ClF4N7O2 and a molecular weight of 674.06 g/mol. Its IUPAC name is 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 86567905
• Molecular Formula: C34H24ClF4N7O2
• Molecular Weight: 674.06 g/mol
• Exact Mass: 673.16
• IUPAC Name: 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(Cn4ccc(Cl)n4)cc3)cc2)cn1
• InChI: InChI=1S/C34H24ClF4N7O2/c35-32-15-16-45(42-32)19-25-3-5-26(6-4-25)20-48-28-11-7-23(8-12-28)1-2-24-9-14-31(40-18-24)34(38,39)33(47,21-46-22-41-43-44-46)29-13-10-27(36)17-30(29)37/h3-18,22,47H,19-21H2
• InChIKey: XKTZBKZVRLWEDW-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.06
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 86567905) is 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(Cn4ccc(Cl)n4)cc3)cc2)cn1.

What is the InChIKey of 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is XKTZBKZVRLWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24ClF4N7O2/c35-32-15-16-45(42-32)19-25-3-5-26(6-4-25)20-48-28-11-7-23(8-12-28)1-2-24-9-14-31(40-18-24)34(38,39)33(47,21-46-22-41-43-44-46)29-13-10-27(36)17-30(29)37/h3-18,22,47H,19-21H2.

What are the key properties of 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 674.06 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[[4-[(3-chloropyrazol-1-yl)methyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 86567905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).