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

C23H14ClF4N5O — CID 71621649

IUPAC1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C23H14ClF4N5O/c24-17-6-3-15(4-7-17)1-2-16-5-10-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-9-8-18(25)11-20(19)26/h3-12,14,34H,13H2
InChIKeyVKXSUDZZGJSCOW-UHFFFAOYSA-N
MW487.84 g/mol
LogP4.08
Rot. Bonds5

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

1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71621649) has the molecular formula C23H14ClF4N5O and a molecular weight of 487.84 g/mol. Its IUPAC name is 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71621649
Molecular FormulaC23H14ClF4N5O
Molecular Weight487.84 g/mol
Exact Mass487.08
IUPAC Name1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1
InChIInChI=1S/C23H14ClF4N5O/c24-17-6-3-15(4-7-17)1-2-16-5-10-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-9-8-18(25)11-20(19)26/h3-12,14,34H,13H2
InChIKeyVKXSUDZZGJSCOW-UHFFFAOYSA-N
XLogP4.08
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.84
LogP ≤ 54.08
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 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71621649) is 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(C#Cc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is VKXSUDZZGJSCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF4N5O/c24-17-6-3-15(4-7-17)1-2-16-5-10-21(29-12-16)23(27,28)22(34,13-33-14-30-31-32-33)19-9-8-18(25)11-20(19)26/h3-12,14,34H,13H2.
What are the key properties of 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 487.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-chlorophenyl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71621649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).