2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

C24H21F7N4O3 — CID 171759433

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (PubChem CID 171759433) has the molecular formula C24H21F7N4O3 and a molecular weight of 546.44 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• PubChem CID: 171759433
• Molecular Formula: C24H21F7N4O3
• Molecular Weight: 546.44 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol
• SMILES: OC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cn1)C(F)(F)F
• InChI: InChI=1S/C24H21F7N4O3/c25-15-2-3-16(17(26)5-15)22(37,11-35-13-32-12-34-35)24(30,31)21-8-20(9-21,10-21)14-1-4-19(33-6-14)38-7-18(36)23(27,28)29/h1-6,12-13,18,36-37H,7-11H2
• InChIKey: HVDKGLSKNOGHKI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 93.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol (CID 171759433) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is OC(COc1ccc(C23CC(C(F)(F)C(O)(Cn4cncn4)c4ccc(F)cc4F)(C2)C3)cn1)C(F)(F)F.

What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

The InChIKey is HVDKGLSKNOGHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F7N4O3/c25-15-2-3-16(17(26)5-15)22(37,11-35-13-32-12-34-35)24(30,31)21-8-20(9-21,10-21)14-1-4-19(33-6-14)38-7-18(36)23(27,28)29/h1-6,12-13,18,36-37H,7-11H2.

What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol?

2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol has a molecular weight of 546.44 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[3-[6-(3,3,3-trifluoro-2-hydroxypropoxy)-3-pyridinyl]-1-bicyclo[1.1.1]pentanyl]propan-2-ol is sourced from PubChem (CID 171759433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).