1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid

C20H13F4N5O5S — CID 87087963

IUPAC1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESNC(=O)c1c(F)cc(N2CNc3ncc(C(=O)O)cc32)c(NS(=O)(=O)c2cc(F)ccc2F)c1F
InChIInChI=1S/C20H13F4N5O5S/c21-9-1-2-10(22)14(4-9)35(33,34)28-17-12(5-11(23)15(16(17)24)18(25)30)29-7-27-19-13(29)3-8(6-26-19)20(31)32/h1-6,28H,7H2,(H2,25,30)(H,26,27)(H,31,32)
InChIKeyJPSJEIWTYIGFBJ-UHFFFAOYSA-N
MW511.41 g/mol
LogP2.76
Rot. Bonds6

About 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid

1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 87087963) has the molecular formula C20H13F4N5O5S and a molecular weight of 511.41 g/mol. Its IUPAC name is 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID87087963
Molecular FormulaC20H13F4N5O5S
Molecular Weight511.41 g/mol
Exact Mass511.06
IUPAC Name1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESNC(=O)c1c(F)cc(N2CNc3ncc(C(=O)O)cc32)c(NS(=O)(=O)c2cc(F)ccc2F)c1F
InChIInChI=1S/C20H13F4N5O5S/c21-9-1-2-10(22)14(4-9)35(33,34)28-17-12(5-11(23)15(16(17)24)18(25)30)29-7-27-19-13(29)3-8(6-26-19)20(31)32/h1-6,28H,7H2,(H2,25,30)(H,26,27)(H,31,32)
InChIKeyJPSJEIWTYIGFBJ-UHFFFAOYSA-N
XLogP2.76
TPSA154.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.41
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorophenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59418454
3-[(2,5-difluorophenyl)sulfonylamino]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 46292347
2,5-difluoro-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 9235627
2,5-difluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 6465175
[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl] carbamate
CID 174629530
3-[(6-bromo-3-pyridinyl)sulfamoyl]-4-fluorobenzoic acid
CID 103777888
N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 58316741
N-(6-acetamido-3-pyridinyl)-3-[(2,5-difluorophenyl)sulfonylamino]-2,6-difluorobenzamide
CID 59418548
2-(azocan-1-yl)-5-[(2,5-difluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054714
N-(5-chloro-2-fluorophenyl)-2,5-difluorobenzenesulfonamide
CID 9238961
(2S)-2-[(2,5-difluorophenyl)sulfonylamino]-2-phenylpropanamide
CID 94812462
2-[(2-chloro-5-fluorophenyl)sulfonylamino]pyridine-4-carboxylic acid
CID 105399818

Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid (CID 87087963) is 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid is NC(=O)c1c(F)cc(N2CNc3ncc(C(=O)O)cc32)c(NS(=O)(=O)c2cc(F)ccc2F)c1F.
What is the InChIKey of 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is JPSJEIWTYIGFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5O5S/c21-9-1-2-10(22)14(4-9)35(33,34)28-17-12(5-11(23)15(16(17)24)18(25)30)29-7-27-19-13(29)3-8(6-26-19)20(31)32/h1-6,28H,7H2,(H2,25,30)(H,26,27)(H,31,32).
What are the key properties of 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid?
1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 511.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-2-[(2,5-difluorophenyl)sulfonylamino]-3,5-difluorophenyl]-2,3-dihydroimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 87087963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).