2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

C21H21F2N5O3S — CID 169264592

IUPAC2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESN[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1
InChIKeyBSWSVNZIZWJLMD-GOSISDBHSA-N
MW461.49 g/mol
LogP2.31
Rot. Bonds4

About 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide

2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (PubChem CID 169264592) has the molecular formula C21H21F2N5O3S and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
PubChem CID169264592
Molecular FormulaC21H21F2N5O3S
Molecular Weight461.49 g/mol
Exact Mass461.13
IUPAC Name2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide
SMILESN[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F
InChIInChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1
InChIKeyBSWSVNZIZWJLMD-GOSISDBHSA-N
XLogP2.31
TPSA131.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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
6-(4,4-difluoroazepan-1-yl)-1-methyl-N-(3-sulfamoylphenyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 169263975
2-(4,4-difluoroazepan-1-yl)-N-(3-sulfamoylphenyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
CID 169264491
2-(4,4-difluoroazepan-1-yl)-N-(3-methylsulfanylphenyl)quinoline-3-carboxamide
CID 169264444
methyl 2-(3-chloro-5,5-difluoroazepan-1-yl)quinoline-3-carboxylate
CID 170312236
2-methyl-N-(3-sulfamoylphenyl)quinoline-4-carboxamide
CID 9413123
N-(3-sulfamoylphenyl)-5-(trifluoromethyl)-2-[(2S)-2-(trifluoromethyl)morpholin-4-yl]pyridine-3-carboxamide
CID 150456056
2-(6-azaspiro[2.5]octan-6-yl)-N-(3-methylsulfonylphenyl)-4-sulfamoylbenzamide
CID 155780988
tert-butyl N-[1-[3-[[2-(4,4-difluoroazepan-1-yl)quinoline-3-carbonyl]amino]phenyl]ethyl]carbamate
CID 169264205
2-(4,4-difluoro-3-methylpiperidin-1-yl)-6-methyl-N-(2-sulfamoyl-4-pyridinyl)pyridine-3-carboxamide
CID 158871475
2-(4,4-difluoroazepan-1-yl)-6-fluoro-N-(2-sulfamoyl-4-pyridinyl)quinoline-3-carboxamide
CID 169264512

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The IUPAC name of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide (CID 169264592) is 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is N[C@@H]1CN(c2nc3ccccc3cc2C(=O)Nc2cccc(S(N)(=O)=O)c2)CCC1(F)F.
What is the InChIKey of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
The InChIKey is BSWSVNZIZWJLMD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F2N5O3S/c22-21(23)8-9-28(12-18(21)24)19-16(10-13-4-1-2-7-17(13)27-19)20(29)26-14-5-3-6-15(11-14)32(25,30)31/h1-7,10-11,18H,8-9,12,24H2,(H,26,29)(H2,25,30,31)/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide?
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-N-(3-sulfamoylphenyl)quinoline-3-carboxamide is sourced from PubChem (CID 169264592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).