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

C34H30F4N6O3 — CID 86567963

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

2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 86567963) has the molecular formula C34H30F4N6O3 and a molecular weight of 646.65 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 86567963
• Molecular Formula: C34H30F4N6O3
• Molecular Weight: 646.65 g/mol
• Exact Mass: 646.23
• IUPAC Name: 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: CN(C)C(CO)c1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1
• InChI: InChI=1S/C34H30F4N6O3/c1-43(2)31(19-45)26-10-5-25(6-11-26)20-47-28-13-7-23(8-14-28)3-4-24-9-16-32(39-18-24)34(37,38)33(46,21-44-22-40-41-42-44)29-15-12-27(35)17-30(29)36/h5-18,22,31,45-46H,19-21H2,1-2H3
• InChIKey: CHWQBIXLDCSMPI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
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 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 86567963) is 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CN(C)C(CO)c1ccc(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-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is CHWQBIXLDCSMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4N6O3/c1-43(2)31(19-45)26-10-5-25(6-11-26)20-47-28-13-7-23(8-14-28)3-4-24-9-16-32(39-18-24)34(37,38)33(46,21-44-22-40-41-42-44)29-15-12-27(35)17-30(29)36/h5-18,22,31,45-46H,19-21H2,1-2H3.

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

2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 646.65 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 86567963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).