3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid

C24H21ClN2O4 — CID 155514291

IUPAC3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid
SMILESCOc1cc(N(CC2CC2)c2ccc(Cl)cc2)cnc1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O4/c1-31-21-12-20(27(14-15-5-6-15)19-9-7-18(25)8-10-19)13-26-22(21)23(28)16-3-2-4-17(11-16)24(29)30/h2-4,7-13,15H,5-6,14H2,1H3,(H,29,30)
InChIKeyPXGNGOLUQUKZEO-UHFFFAOYSA-N
MW436.90 g/mol
LogP5.22
Rot. Bonds8

About 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid

3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid (PubChem CID 155514291) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid
PubChem CID155514291
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid
SMILESCOc1cc(N(CC2CC2)c2ccc(Cl)cc2)cnc1C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H21ClN2O4/c1-31-21-12-20(27(14-15-5-6-15)19-9-7-18(25)8-10-19)13-26-22(21)23(28)16-3-2-4-17(11-16)24(29)30/h2-4,7-13,15H,5-6,14H2,1H3,(H,29,30)
InChIKeyPXGNGOLUQUKZEO-UHFFFAOYSA-N
XLogP5.22
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 53385780
(1S,2S)-2-[(5-{[2-Fluoro-5-(trifluoromethyl)phenyl](2-methylpropyl)amino}-3-methoxypyridin-2-yl)carbonyl]cyclopropanecarboxylic acid
CID 122670103
trans-(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 150767852
2-(5-((Cyclopropylmethyl)(2,3-dimethylbenzyl)amino)-3-methoxypicolinoyl)cyclopropanecarboxylic acid
CID 122670152
2-(5-((4-Chlorophenyl)((1-(trifluoromethyl)cyclopropyl)methyl)amino)-3-methoxypicolinoyl)cyclopropanecarboxylic acid
CID 126961660
trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-(2-methylpropyl)amino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155530520
trans-(1S,2S)-2-[5-[(4-fluoronaphthalen-1-yl)-propylamino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155559637
trans-(1S,2S)-2-[5-[5-chloro-2,4-difluoro-N-(2-methylpropyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155564396
trans-(1S,2S)-2-[5-[2-fluoro-N-(2-fluoro-2-methylpropyl)-5-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155565891
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 58034959
trans-(1S,2S)-2-[5-[N-(2-fluoro-2-methylpropyl)-3-(trifluoromethyl)anilino]-3-methoxypyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155513699
trans-(1S,2S)-2-[3-methoxy-5-[N-propyl-3-(trifluoromethyl)anilino]pyridine-2-carbonyl]cyclopropane-1-carboxylic acid
CID 155514039

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid (CID 155514291) is 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid is COc1cc(N(CC2CC2)c2ccc(Cl)cc2)cnc1C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid?
The InChIKey is PXGNGOLUQUKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-31-21-12-20(27(14-15-5-6-15)19-9-7-18(25)8-10-19)13-26-22(21)23(28)16-3-2-4-17(11-16)24(29)30/h2-4,7-13,15H,5-6,14H2,1H3,(H,29,30).
What are the key properties of 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid?
3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid has a molecular weight of 436.90 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-chloro-N-(cyclopropylmethyl)anilino]-3-methoxypyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 155514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).