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

C22H12F7N5OS — CID 71622483

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)s2)cn1
InChIInChI=1S/C22H12F7N5OS/c23-14-3-6-16(17(24)9-14)20(35,11-34-12-31-32-33-34)21(25,26)18-7-2-13(10-30-18)1-4-15-5-8-19(36-15)22(27,28)29/h2-3,5-10,12,35H,11H2
InChIKeyDCDQXLNOVHMPGF-UHFFFAOYSA-N
MW527.43 g/mol
LogP4.51
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (PubChem CID 71622483) has the molecular formula C22H12F7N5OS and a molecular weight of 527.43 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
PubChem CID71622483
Molecular FormulaC22H12F7N5OS
Molecular Weight527.43 g/mol
Exact Mass527.07
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)s2)cn1
InChIInChI=1S/C22H12F7N5OS/c23-14-3-6-16(17(24)9-14)20(35,11-34-12-31-32-33-34)21(25,26)18-7-2-13(10-30-18)1-4-15-5-8-19(36-15)22(27,28)29/h2-3,5-10,12,35H,11H2
InChIKeyDCDQXLNOVHMPGF-UHFFFAOYSA-N
XLogP4.51
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)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-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol (CID 71622483) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(C(F)(F)F)s2)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
The InChIKey is DCDQXLNOVHMPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F7N5OS/c23-14-3-6-16(17(24)9-14)20(35,11-34-12-31-32-33-34)21(25,26)18-7-2-13(10-30-18)1-4-15-5-8-19(36-15)22(27,28)29/h2-3,5-10,12,35H,11H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol has a molecular weight of 527.43 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 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-(tetrazol-1-yl)-1-[5-[2-[5-(trifluoromethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71622483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).