6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid

C31H35F2N5O6S — CID 170331358

IUPAC6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc2c1
InChIInChI=1S/C31H35F2N5O6S/c32-31(33)7-11-38(12-8-31)26-18-23(16-20-15-21(29(41)42)19-34-27(20)26)35-28(40)24-2-1-22(36-45(43,44)14-13-39)17-25(24)37-9-5-30(3-4-30)6-10-37/h1-2,15-19,36,39H,3-14H2,(H,35,40)(H,41,42)
InChIKeyYFQULRAUFMIAIP-UHFFFAOYSA-N
MW643.71 g/mol
LogP4.54
Rot. Bonds9

About 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid

6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid (PubChem CID 170331358) has the molecular formula C31H35F2N5O6S and a molecular weight of 643.71 g/mol. Its IUPAC name is 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
PubChem CID170331358
Molecular FormulaC31H35F2N5O6S
Molecular Weight643.71 g/mol
Exact Mass643.23
IUPAC Name6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc2c1
InChIInChI=1S/C31H35F2N5O6S/c32-31(33)7-11-38(12-8-31)26-18-23(16-20-15-21(29(41)42)19-34-27(20)26)35-28(40)24-2-1-22(36-45(43,44)14-13-39)17-25(24)37-9-5-30(3-4-30)6-10-37/h1-2,15-19,36,39H,3-14H2,(H,35,40)(H,41,42)
InChIKeyYFQULRAUFMIAIP-UHFFFAOYSA-N
XLogP4.54
TPSA152.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.71
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid with MolForge

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Related Compounds

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170179150
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-methylimidazo[1,2-a]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484715
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-cyano-3-(4,4-difluoropiperidin-1-yl)-5-methylphenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170563413
2-(6-azaspiro[2.5]octan-6-yl)-N-[8-(4,4-difluoropiperidin-1-yl)-3-fluoroimidazo[1,2-a]pyrazin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171484659
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(3,3-difluoroazetidin-1-yl)-4-(fluoromethoxy)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170178572
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)imidazo[1,2-c]pyrimidin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331915
2-(6-azaspiro[2.5]octan-6-yl)-N-[4-(4,4-difluoropiperidin-1-yl)-1,3-dihydrofuro[3,4-c]pyridin-6-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331771
2-[[3-(6-azaspiro[2.5]octan-6-yl)-4-[[8-(4,4-difluoropiperidin-1-yl)quinolin-6-yl]carbamoyl]phenyl]sulfamoyl]ethyl (2R)-2-amino-3-methylbutanoate
CID 176791850
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-c]pyrimidin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170331557
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)furo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170573180
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The IUPAC name of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid (CID 170331358) is 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The canonical SMILES for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid is O=C(O)c1cnc2c(N3CCC(F)(F)CC3)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)cc2c1.
What is the InChIKey of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
The InChIKey is YFQULRAUFMIAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O6S/c32-31(33)7-11-38(12-8-31)26-18-23(16-20-15-21(29(41)42)19-34-27(20)26)35-28(40)24-2-1-22(36-45(43,44)14-13-39)17-25(24)37-9-5-30(3-4-30)6-10-37/h1-2,15-19,36,39H,3-14H2,(H,35,40)(H,41,42).
What are the key properties of 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid?
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid has a molecular weight of 643.71 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 170331358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).