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

C23H14F5N5O — CID 71622350

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C23H14F5N5O/c24-17-3-1-2-15(10-17)4-5-16-6-9-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-8-7-18(25)11-20(19)26/h1-3,6-12,14,34H,13H2
InChIKeyOSKJLJVGLZVQHE-UHFFFAOYSA-N
MW471.39 g/mol
LogP3.57
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71622350) has the molecular formula C23H14F5N5O and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71622350
Molecular FormulaC23H14F5N5O
Molecular Weight471.39 g/mol
Exact Mass471.11
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIInChI=1S/C23H14F5N5O/c24-17-3-1-2-15(10-17)4-5-16-6-9-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-8-7-18(25)11-20(19)26/h1-3,6-12,14,34H,13H2
InChIKeyOSKJLJVGLZVQHE-UHFFFAOYSA-N
XLogP3.57
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 71622350) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)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-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2cccc(F)c2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is OSKJLJVGLZVQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F5N5O/c24-17-3-1-2-15(10-17)4-5-16-6-9-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-8-7-18(25)11-20(19)26/h1-3,6-12,14,34H,13H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 471.39 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71622350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).