2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide

C24H27F2N5O2S — CID 177101555

IUPAC2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(C)c(C)cc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C24H27F2N5O2S/c1-15-11-17-13-19(23(32)29-18-5-8-28-21(14-18)34(3,27)33)22(30-20(17)12-16(15)2)31-9-4-6-24(25,26)7-10-31/h5,8,11-14,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32)
InChIKeyVXAAIDUBIAAJNJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.16
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide (PubChem CID 177101555) has the molecular formula C24H27F2N5O2S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
PubChem CID177101555
Molecular FormulaC24H27F2N5O2S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
SMILES[H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(C)c(C)cc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C24H27F2N5O2S/c1-15-11-17-13-19(23(32)29-18-5-8-28-21(14-18)34(3,27)33)22(30-20(17)12-16(15)2)31-9-4-6-24(25,26)7-10-31/h5,8,11-14,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32)
InChIKeyVXAAIDUBIAAJNJ-UHFFFAOYSA-N
XLogP5.16
TPSA99.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide with MolForge

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Related Compounds

6-chloro-2-(4,4-difluoroazepan-1-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 177101549
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512
5-chloro-2-(4,4-difluoroazepan-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide;ethane
CID 169124911
2-(4,4-difluoroazepan-1-yl)-5-isocyano-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 153490313
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(1-methylpyrazol-4-yl)-N-[2-(methylsulfonimidoyl)-4-pyridinyl]pyridine-3-carboxamide
CID 169124947
2-(4,4-difluoropiperidin-1-yl)-5-piperidin-1-yl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525973
5-(cyclopropylmethyl)-2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 146525835
[4-[[2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonyl]amino]-2-pyridinyl] N-sulfonylcarbamate
CID 175605921
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide (CID 177101555) is 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide is [H]N=S(C)(=O)c1cc(NC(=O)c2cc3cc(C)c(C)cc3nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
The InChIKey is VXAAIDUBIAAJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O2S/c1-15-11-17-13-19(23(32)29-18-5-8-28-21(14-18)34(3,27)33)22(30-20(17)12-16(15)2)31-9-4-6-24(25,26)7-10-31/h5,8,11-14,27H,4,6-7,9-10H2,1-3H3,(H,28,29,32).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoroazepan-1-yl)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide is sourced from PubChem (CID 177101555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).