3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide

C23H20N6O3S — CID 66898587

IUPAC3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C(N)=O)c2-c2cccc(-c3nncn3C3CC3)n2)cc1
InChIInChI=1S/C23H20N6O3S/c1-33(31,32)16-9-5-14(6-10-16)17-11-12-25-21(22(24)30)20(17)18-3-2-4-19(27-18)23-28-26-13-29(23)15-7-8-15/h2-6,9-13,15H,7-8H2,1H3,(H2,24,30)
InChIKeyHMSVIEHTRUYZLL-UHFFFAOYSA-N
MW460.52 g/mol
LogP2.91
Rot. Bonds6

About 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide

3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide (PubChem CID 66898587) has the molecular formula C23H20N6O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide
PubChem CID66898587
Molecular FormulaC23H20N6O3S
Molecular Weight460.52 g/mol
Exact Mass460.13
IUPAC Name3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(-c2ccnc(C(N)=O)c2-c2cccc(-c3nncn3C3CC3)n2)cc1
InChIInChI=1S/C23H20N6O3S/c1-33(31,32)16-9-5-14(6-10-16)17-11-12-25-21(22(24)30)20(17)18-3-2-4-19(27-18)23-28-26-13-29(23)15-7-8-15/h2-6,9-13,15H,7-8H2,1H3,(H2,24,30)
InChIKeyHMSVIEHTRUYZLL-UHFFFAOYSA-N
XLogP2.91
TPSA133.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide?
The IUPAC name of 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide (CID 66898587) is 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide is CS(=O)(=O)c1ccc(-c2ccnc(C(N)=O)c2-c2cccc(-c3nncn3C3CC3)n2)cc1.
What is the InChIKey of 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide?
The InChIKey is HMSVIEHTRUYZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3S/c1-33(31,32)16-9-5-14(6-10-16)17-11-12-25-21(22(24)30)20(17)18-3-2-4-19(27-18)23-28-26-13-29(23)15-7-8-15/h2-6,9-13,15H,7-8H2,1H3,(H2,24,30).
What are the key properties of 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide?
3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-4-(4-methylsulfonylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 66898587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).