1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide

C24H19F3N6O2S — CID 71259458

IUPAC1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C24H19F3N6O2S/c1-32-13-20(17-5-3-15(24(25,26)27)11-19(17)21-7-10-30-33(21)2)18-6-4-16(12-22(18)32)36(34,35)31-23-8-9-28-14-29-23/h3-14H,1-2H3,(H,28,29,31)
InChIKeyQXSKCQSXBLWLMF-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.86
Rot. Bonds5

About 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide

1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide (PubChem CID 71259458) has the molecular formula C24H19F3N6O2S and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide
PubChem CID71259458
Molecular FormulaC24H19F3N6O2S
Molecular Weight512.52 g/mol
Exact Mass512.12
IUPAC Name1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide
SMILESCn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C24H19F3N6O2S/c1-32-13-20(17-5-3-15(24(25,26)27)11-19(17)21-7-10-30-33(21)2)18-6-4-16(12-22(18)32)36(34,35)31-23-8-9-28-14-29-23/h3-14H,1-2H3,(H,28,29,31)
InChIKeyQXSKCQSXBLWLMF-UHFFFAOYSA-N
XLogP4.86
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide?
The IUPAC name of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide (CID 71259458) is 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide.
What is the SMILES notation for 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide?
The canonical SMILES for 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide is Cn1nccc1-c1cc(C(F)(F)F)ccc1-c1cn(C)c2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide?
The InChIKey is QXSKCQSXBLWLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2S/c1-32-13-20(17-5-3-15(24(25,26)27)11-19(17)21-7-10-30-33(21)2)18-6-4-16(12-22(18)32)36(34,35)31-23-8-9-28-14-29-23/h3-14H,1-2H3,(H,28,29,31).
What are the key properties of 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide?
1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide has a molecular weight of 512.52 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylindole-6-sulfonamide is sourced from PubChem (CID 71259458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).