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

C23H14F7N5O2S — CID 71621944

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 71621944) has the molecular formula C23H14F7N5O2S and a molecular weight of 557.45 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
• PubChem CID: 71621944
• Molecular Formula: C23H14F7N5O2S
• Molecular Weight: 557.45 g/mol
• Exact Mass: 557.08
• IUPAC Name: 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
• SMILES: OC(c1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)s1)C(F)(F)F
• InChI: InChI=1S/C23H14F7N5O2S/c24-14-3-6-16(17(25)9-14)21(37,11-35-12-32-33-34-35)22(26,27)19-8-2-13(10-31-19)1-4-15-5-7-18(38-15)20(36)23(28,29)30/h2-3,5-10,12,20,36-37H,11H2
• InChIKey: OETXWXAREHYWHE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	4.08
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-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (CID 71621944) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol.

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

The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is OC(c1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)s1)C(F)(F)F.

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

The InChIKey is OETXWXAREHYWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F7N5O2S/c24-14-3-6-16(17(25)9-14)21(37,11-35-12-32-33-34-35)22(26,27)19-8-2-13(10-31-19)1-4-15-5-7-18(38-15)20(36)23(28,29)30/h2-3,5-10,12,20,36-37H,11H2.

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 557.45 g/mol, XLogP of 4.08, 6 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-3-(tetrazol-1-yl)-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71621944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).