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

C21H12ClF4N5OS — CID 71622354

IUPAC1-[5-[2-(5-chlorothiophen-2-yl)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)s2)cn1
InChIInChI=1S/C21H12ClF4N5OS/c22-19-8-5-15(33-19)4-1-13-2-7-18(27-10-13)21(25,26)20(32,11-31-12-28-29-30-31)16-6-3-14(23)9-17(16)24/h2-3,5-10,12,32H,11H2
InChIKeyFBYMJYVHBXSBNK-UHFFFAOYSA-N
MW493.87 g/mol
LogP4.14
Rot. Bonds5

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

1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71622354) has the molecular formula C21H12ClF4N5OS and a molecular weight of 493.87 g/mol. Its IUPAC name is 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71622354
Molecular FormulaC21H12ClF4N5OS
Molecular Weight493.87 g/mol
Exact Mass493.04
IUPAC Name1-[5-[2-(5-chlorothiophen-2-yl)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)s2)cn1
InChIInChI=1S/C21H12ClF4N5OS/c22-19-8-5-15(33-19)4-1-13-2-7-18(27-10-13)21(25,26)20(32,11-31-12-28-29-30-31)16-6-3-14(23)9-17(16)24/h2-3,5-10,12,32H,11H2
InChIKeyFBYMJYVHBXSBNK-UHFFFAOYSA-N
XLogP4.14
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Related Compounds

1-(5-Chloropyridin-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71143628
1-[5-[2-(4-Chlorophenyl)ethynyl]pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71621649
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-(4-fluorophenyl)ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71621650
1-[5-[2-(3-Chlorophenyl)ethynyl]pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71622218
2-(2,4-Difluorophenyl)-1,1-difluoro-1-[5-[2-(3-fluorophenyl)ethynyl]pyridin-2-yl]-3-(tetrazol-1-yl)propan-2-ol
CID 71622350
(2R)-1-[5-(4-chlorophenyl)-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 118707102
1-[5-(6-Chloropyridin-3-yl)pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71477460
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-[4-(trifluoromethylsulfanyl)phenyl]pyridin-2-yl]propan-2-ol
CID 53497381
1-[5-(3-Chlorophenyl)pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 53497487
1-[5-(4-Chlorophenyl)pyridin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 53497488
4-[[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]pyridin-3-yl]sulfanylmethyl]-3-fluorobenzonitrile
CID 71138929
1-(6-Chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71139096

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71622354) is 1-[5-[2-(5-chlorothiophen-2-yl)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-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[5-[2-(5-chlorothiophen-2-yl)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)s2)cn1.
What is the InChIKey of 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is FBYMJYVHBXSBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF4N5OS/c22-19-8-5-15(33-19)4-1-13-2-7-18(27-10-13)21(25,26)20(32,11-31-12-28-29-30-31)16-6-3-14(23)9-17(16)24/h2-3,5-10,12,32H,11H2.
What are the key properties of 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 493.87 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-chlorothiophen-2-yl)ethynyl]-2-pyridinyl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71622354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).