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

C31H23F4N5O3 — CID 86567844

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 86567844) has the molecular formula C31H23F4N5O3 and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 86567844
• Molecular Formula: C31H23F4N5O3
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.17
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OCc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C31H23F4N5O3/c32-25-10-13-27(28(33)15-25)30(42,19-40-20-37-38-39-40)31(34,35)29-14-9-22(16-36-29)2-1-21-7-11-26(12-8-21)43-18-24-5-3-23(17-41)4-6-24/h3-16,20,41-42H,17-19H2
• InChIKey: XHRXWJSVLIERAL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 86567844) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OCc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.

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

The InChIKey is XHRXWJSVLIERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F4N5O3/c32-25-10-13-27(28(33)15-25)30(42,19-40-20-37-38-39-40)31(34,35)29-14-9-22(16-36-29)2-1-21-7-11-26(12-8-21)43-18-24-5-3-23(17-41)4-6-24/h3-16,20,41-42H,17-19H2.

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 589.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 86567844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).