4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile

C34H26F4N6O2 — CID 161152008

About 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile

4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile (PubChem CID 161152008) has the molecular formula C34H26F4N6O2 and a molecular weight of 626.61 g/mol. Its IUPAC name is 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile
• PubChem CID: 161152008
• Molecular Formula: C34H26F4N6O2
• Molecular Weight: 626.61 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile
• SMILES: N#CCCCc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C34H26F4N6O2/c35-28-13-16-30(31(36)19-28)33(45,22-44-23-41-42-43-44)34(37,38)32-17-12-26(20-40-32)7-4-25-10-14-29(15-11-25)46-21-27-8-5-24(6-9-27)3-1-2-18-39/h5-6,8-17,19-20,23,45H,1-3,21-22H2
• InChIKey: UOUPQMVDAHXMQE-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 109.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile?

The IUPAC name of 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile (CID 161152008) is 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile.

What is the SMILES notation for 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile?

The canonical SMILES for 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile is N#CCCCc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1.

What is the InChIKey of 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile?

The InChIKey is UOUPQMVDAHXMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F4N6O2/c35-28-13-16-30(31(36)19-28)33(45,22-44-23-41-42-43-44)34(37,38)32-17-12-26(20-40-32)7-4-25-10-14-29(15-11-25)46-21-27-8-5-24(6-9-27)3-1-2-18-39/h5-6,8-17,19-20,23,45H,1-3,21-22H2.

What are the key properties of 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile?

4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile has a molecular weight of 626.61 g/mol, XLogP of 5.85, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]phenyl]butanenitrile is sourced from PubChem (CID 161152008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).