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

C35H30F4N6O2 — CID 86567893

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 86567893) has the molecular formula C35H30F4N6O2 and a molecular weight of 642.66 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 86567893
• Molecular Formula: C35H30F4N6O2
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.24
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
• SMILES: OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(CN4CCCC4)cc3)cc2)cn1
• InChI: InChI=1S/C35H30F4N6O2/c36-29-12-15-31(32(37)19-29)34(46,23-45-24-41-42-43-45)35(38,39)33-16-11-26(20-40-33)4-3-25-9-13-30(14-10-25)47-22-28-7-5-27(6-8-28)21-44-17-1-2-18-44/h5-16,19-20,24,46H,1-2,17-18,21-23H2
• InChIKey: NLIRDJQZVTYAAB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 86567893) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(OCc3ccc(CN4CCCC4)cc3)cc2)cn1.

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

The InChIKey is NLIRDJQZVTYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N6O2/c36-29-12-15-31(32(37)19-29)34(46,23-45-24-41-42-43-45)35(38,39)33-16-11-26(20-40-33)4-3-25-9-13-30(14-10-25)47-22-28-7-5-27(6-8-28)21-44-17-1-2-18-44/h5-16,19-20,24,46H,1-2,17-18,21-23H2.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-[4-[[4-(pyrrolidin-1-ylmethyl)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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 642.66 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 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-(pyrrolidin-1-ylmethyl)phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 86567893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).