2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide

C22H21FN6O3S — CID 155463941

IUPAC2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C22H21FN6O3S/c1-13(2)18-8-15(23)9-19(14-5-6-25-16(7-14)11-24)20(18)10-21(30)28-33(31,32)22-12-26-29(27-22)17-3-4-17/h5-9,12-13,17H,3-4,10H2,1-2H3,(H,28,30)
InChIKeyJAQWXWGGSVXNJK-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.86
Rot. Bonds7

About 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide (PubChem CID 155463941) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide.

Molecular Properties

Compound Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide
PubChem CID155463941
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide
SMILESCC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cnn(C2CC2)n1
InChIInChI=1S/C22H21FN6O3S/c1-13(2)18-8-15(23)9-19(14-5-6-25-16(7-14)11-24)20(18)10-21(30)28-33(31,32)22-12-26-29(27-22)17-3-4-17/h5-9,12-13,17H,3-4,10H2,1-2H3,(H,28,30)
InChIKeyJAQWXWGGSVXNJK-UHFFFAOYSA-N
XLogP2.86
TPSA130.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide?
The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide (CID 155463941) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide.
What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide?
The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide is CC(C)c1cc(F)cc(-c2ccnc(C#N)c2)c1CC(=O)NS(=O)(=O)c1cnn(C2CC2)n1.
What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide?
The InChIKey is JAQWXWGGSVXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-13(2)18-8-15(23)9-19(14-5-6-25-16(7-14)11-24)20(18)10-21(30)28-33(31,32)22-12-26-29(27-22)17-3-4-17/h5-9,12-13,17H,3-4,10H2,1-2H3,(H,28,30).
What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide?
2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide has a molecular weight of 468.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-(2-cyclopropyltriazol-4-yl)sulfonylacetamide is sourced from PubChem (CID 155463941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).