3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide

C23H21F3N6O2S — CID 118470282

IUPAC3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(-c3cnc(N)c(-c4cnn(CC(F)(F)F)c4)c3)c2)n1
InChIInChI=1S/C23H21F3N6O2S/c1-14-6-7-18(35(33,34)31-21-5-3-4-15(2)30-21)9-19(14)16-8-20(22(27)28-10-16)17-11-29-32(12-17)13-23(24,25)26/h3-12H,13H2,1-2H3,(H2,27,28)(H,30,31)
InChIKeyNSTFOXCDXMJUGH-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.57
Rot. Bonds6

About 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide

3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 118470282) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide
PubChem CID118470282
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccc(NS(=O)(=O)c2ccc(C)c(-c3cnc(N)c(-c4cnn(CC(F)(F)F)c4)c3)c2)n1
InChIInChI=1S/C23H21F3N6O2S/c1-14-6-7-18(35(33,34)31-21-5-3-4-15(2)30-21)9-19(14)16-8-20(22(27)28-10-16)17-11-29-32(12-17)13-23(24,25)26/h3-12H,13H2,1-2H3,(H2,27,28)(H,30,31)
InChIKeyNSTFOXCDXMJUGH-UHFFFAOYSA-N
XLogP4.57
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide (CID 118470282) is 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide is Cc1cccc(NS(=O)(=O)c2ccc(C)c(-c3cnc(N)c(-c4cnn(CC(F)(F)F)c4)c3)c2)n1.
What is the InChIKey of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide?
The InChIKey is NSTFOXCDXMJUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c1-14-6-7-18(35(33,34)31-21-5-3-4-15(2)30-21)9-19(14)16-8-20(22(27)28-10-16)17-11-29-32(12-17)13-23(24,25)26/h3-12H,13H2,1-2H3,(H2,27,28)(H,30,31).
What are the key properties of 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide?
3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 502.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3-pyridinyl]-4-methyl-N-(6-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 118470282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).