2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

C24H28F2N6O2S — CID 169124279

IUPAC2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccn(C)n3)c2C)c1
InChIInChI=1S/C24H28F2N6O2S/c1-16-19(20-8-12-31(2)30-20)15-28-22(32-11-5-9-24(25,26)10-13-32)21(16)23(33)29-17-6-4-7-18(14-17)35(3,27)34/h4,6-8,12,14-15,27H,5,9-11,13H2,1-3H3,(H,29,33)
InChIKeyCPASPIRSZYPVIS-UHFFFAOYSA-N
MW502.59 g/mol
LogP4.70
Rot. Bonds5

About 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 169124279) has the molecular formula C24H28F2N6O2S and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
PubChem CID169124279
Molecular FormulaC24H28F2N6O2S
Molecular Weight502.59 g/mol
Exact Mass502.20
IUPAC Name2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
SMILES[H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccn(C)n3)c2C)c1
InChIInChI=1S/C24H28F2N6O2S/c1-16-19(20-8-12-31(2)30-20)15-28-22(32-11-5-9-24(25,26)10-13-32)21(16)23(33)29-17-6-4-7-18(14-17)35(3,27)34/h4,6-8,12,14-15,27H,5,9-11,13H2,1-3H3,(H,29,33)
InChIKeyCPASPIRSZYPVIS-UHFFFAOYSA-N
XLogP4.70
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 169124279) is 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=S(C)(=O)c1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3ccn(C)n3)c2C)c1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
The InChIKey is CPASPIRSZYPVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6O2S/c1-16-19(20-8-12-31(2)30-20)15-28-22(32-11-5-9-24(25,26)10-13-32)21(16)23(33)29-17-6-4-7-18(14-17)35(3,27)34/h4,6-8,12,14-15,27H,5,9-11,13H2,1-3H3,(H,29,33).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 502.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(1-methylpyrazol-3-yl)-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 169124279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).