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

C22H15F4N5OS — CID 71622629

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCc1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)s1
InChIInChI=1S/C22H15F4N5OS/c1-14-2-6-17(33-14)7-3-15-4-9-20(27-11-15)22(25,26)21(32,12-31-13-28-29-30-31)18-8-5-16(23)10-19(18)24/h2,4-6,8-11,13,32H,12H2,1H3
InChIKeyGXQXYKZCNYFGPD-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.80
Rot. Bonds5

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

2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71622629) has the molecular formula C22H15F4N5OS and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71622629
Molecular FormulaC22H15F4N5OS
Molecular Weight473.46 g/mol
Exact Mass473.09
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESCc1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)s1
InChIInChI=1S/C22H15F4N5OS/c1-14-2-6-17(33-14)7-3-15-4-9-20(27-11-15)22(25,26)21(32,12-31-13-28-29-30-31)18-8-5-16(23)10-19(18)24/h2,4-6,8-11,13,32H,12H2,1H3
InChIKeyGXQXYKZCNYFGPD-UHFFFAOYSA-N
XLogP3.80
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.80
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-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 71622629) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)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-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is Cc1ccc(C#Cc2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)s1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is GXQXYKZCNYFGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N5OS/c1-14-2-6-17(33-14)7-3-15-4-9-20(27-11-15)22(25,26)21(32,12-31-13-28-29-30-31)18-8-5-16(23)10-19(18)24/h2,4-6,8-11,13,32H,12H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 473.46 g/mol, XLogP of 3.80, 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-1-[5-[2-(5-methylthiophen-2-yl)ethynyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71622629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).