4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid

C19H13BrClFN2O4 — CID 140552851

IUPAC4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid
SMILESO=C1C=CN(C(=O)Nc2cc(C(=O)O)c(Cl)cc2Br)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H13BrClFN2O4/c20-14-9-15(21)13(18(26)27)8-16(14)23-19(28)24-6-5-12(25)7-17(24)10-1-3-11(22)4-2-10/h1-6,8-9,17H,7H2,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyDGSVIPLLPVQWGV-KRWDZBQOSA-N
MW467.68 g/mol
LogP5.00
Rot. Bonds3

About 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid

4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid (PubChem CID 140552851) has the molecular formula C19H13BrClFN2O4 and a molecular weight of 467.68 g/mol. Its IUPAC name is 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid
PubChem CID140552851
Molecular FormulaC19H13BrClFN2O4
Molecular Weight467.68 g/mol
Exact Mass465.97
IUPAC Name4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid
SMILESO=C1C=CN(C(=O)Nc2cc(C(=O)O)c(Cl)cc2Br)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C19H13BrClFN2O4/c20-14-9-15(21)13(18(26)27)8-16(14)23-19(28)24-6-5-12(25)7-17(24)10-1-3-11(22)4-2-10/h1-6,8-9,17H,7H2,(H,23,28)(H,26,27)/t17-/m0/s1
InChIKeyDGSVIPLLPVQWGV-KRWDZBQOSA-N
XLogP5.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

N-(2-bromo-4-chloro-5-methylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 90956337
N-(6-bromo-2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377750
(2S)-N-[2-bromo-5-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-chlorophenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377792
(2S)-N-[2-bromo-4-(trifluoromethoxy)phenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377807
tert-butyl 5-bromo-4-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methoxybenzoate
CID 66906909
(2S)-N-[4-chloro-5-(2-hydroxyethyl)-2-methylphenyl]-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377887
N-(2-bromo-4,5-dimethoxyphenyl)-4-oxo-2-phenyl-2,3-dihydropyridine-1-carboxamide
CID 46831213
N-(2,5-dimethoxyphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377730
2-[3-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetic acid
CID 46832070
(2S)-2-(4-fluorophenyl)-N-(7-methylquinolin-6-yl)-4-oxo-2,3-dihydropyridine-1-carboxamide
CID 59377771
tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate
CID 66907361
sodium;2-bromo-4-chloro-5-iodoaniline;1-bromo-5-chloro-2-isocyanato-4-methylsulfanylbenzene;2-bromo-4-chloro-5-methylsulfanylaniline;(2S)-N-(2-bromo-4-chloro-5-methylsulfanylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfinylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-N-(2-bromo-4-chloro-5-methylsulfonylphenyl)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carboxamide;(2S)-2-(4-fluorophenyl)-2,3-dihydro-1H-pyridin-4-one;methanethiolate
CID 157126007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid (CID 140552851) is 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid is O=C1C=CN(C(=O)Nc2cc(C(=O)O)c(Cl)cc2Br)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid?
The InChIKey is DGSVIPLLPVQWGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13BrClFN2O4/c20-14-9-15(21)13(18(26)27)8-16(14)23-19(28)24-6-5-12(25)7-17(24)10-1-3-11(22)4-2-10/h1-6,8-9,17H,7H2,(H,23,28)(H,26,27)/t17-/m0/s1.
What are the key properties of 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid?
4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid has a molecular weight of 467.68 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5-[[(2S)-2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 140552851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).