1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one

C22H23FN4O3S — CID 158131778

IUPAC1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)CS(=O)(=O)c1ncn(C2CC2)n1
InChIInChI=1S/C22H23FN4O3S/c1-14(2)19-8-16(23)9-20(15-4-3-7-24-11-15)21(19)10-18(28)12-31(29,30)22-25-13-27(26-22)17-5-6-17/h3-4,7-9,11,13-14,17H,5-6,10,12H2,1-2H3
InChIKeyYFZVGGSCFMXYKE-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.52
Rot. Bonds8

About 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one

1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one (PubChem CID 158131778) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
PubChem CID158131778
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one
SMILESCC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)CS(=O)(=O)c1ncn(C2CC2)n1
InChIInChI=1S/C22H23FN4O3S/c1-14(2)19-8-16(23)9-20(15-4-3-7-24-11-15)21(19)10-18(28)12-31(29,30)22-25-13-27(26-22)17-5-6-17/h3-4,7-9,11,13-14,17H,5-6,10,12H2,1-2H3
InChIKeyYFZVGGSCFMXYKE-UHFFFAOYSA-N
XLogP3.52
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one?
The IUPAC name of 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one (CID 158131778) is 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one.
What is the SMILES notation for 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one?
The canonical SMILES for 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one is CC(C)c1cc(F)cc(-c2cccnc2)c1CC(=O)CS(=O)(=O)c1ncn(C2CC2)n1.
What is the InChIKey of 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one?
The InChIKey is YFZVGGSCFMXYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-14(2)19-8-16(23)9-20(15-4-3-7-24-11-15)21(19)10-18(28)12-31(29,30)22-25-13-27(26-22)17-5-6-17/h3-4,7-9,11,13-14,17H,5-6,10,12H2,1-2H3.
What are the key properties of 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one?
1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one has a molecular weight of 442.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopropyl-1,2,4-triazol-3-yl)sulfonyl]-3-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)propan-2-one is sourced from PubChem (CID 158131778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).