2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide

C21H20F3N5O3S — CID 169264512

IUPAC2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc3cc(F)ccc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C21H20F3N5O3S/c22-14-2-3-17-13(10-14)11-16(19(28-17)29-8-1-5-21(23,24)6-9-29)20(30)27-15-4-7-26-18(12-15)33(25,31)32/h2-4,7,10-12H,1,5-6,8-9H2,(H2,25,31,32)(H,26,27,30)
InChIKeyUONXFWLWTSBKKR-UHFFFAOYSA-N
MW479.48 g/mol
LogP3.29
Rot. Bonds4

About 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide

2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide (PubChem CID 169264512) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
PubChem CID169264512
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
SMILESNS(=O)(=O)c1cc(NC(=O)c2cc3cc(F)ccc3nc2N2CCCC(F)(F)CC2)ccn1
InChIInChI=1S/C21H20F3N5O3S/c22-14-2-3-17-13(10-14)11-16(19(28-17)29-8-1-5-21(23,24)6-9-29)20(30)27-15-4-7-26-18(12-15)33(25,31)32/h2-4,7,10-12H,1,5-6,8-9H2,(H2,25,31,32)(H,26,27,30)
InChIKeyUONXFWLWTSBKKR-UHFFFAOYSA-N
XLogP3.29
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-(4,4-difluoroazepan-1-yl)-N-(2-sulfamoyl-4-pyridinyl)-5,6,7,8-tetrahydroquinoline-3-carboxamide
CID 167111744
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)-6,7-dimethyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]quinoline-3-carboxamide
CID 177101555
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
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)-N-(3-methylsulfonylphenyl)quinoline-3-carboxamide
CID 169263976
2-(4,4-difluoroazepan-1-yl)-7-methoxy-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
CID 169264344
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
3-[[2-(4,4-difluoroazepan-1-yl)-1,8-naphthyridine-3-carbonyl]amino]benzoic acid
CID 169264282
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide?
The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide (CID 169264512) is 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide?
The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide is NS(=O)(=O)c1cc(NC(=O)c2cc3cc(F)ccc3nc2N2CCCC(F)(F)CC2)ccn1.
What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide?
The InChIKey is UONXFWLWTSBKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c22-14-2-3-17-13(10-14)11-16(19(28-17)29-8-1-5-21(23,24)6-9-29)20(30)27-15-4-7-26-18(12-15)33(25,31)32/h2-4,7,10-12H,1,5-6,8-9H2,(H2,25,31,32)(H,26,27,30).
What are the key properties of 2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide?
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 3.29, 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-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide is sourced from PubChem (CID 169264512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).