5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid

C31H26ClN3O5 — CID 58034931

IUPAC5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C31H26ClN3O5/c1-40-28-5-3-2-4-24(28)30(37)34-26-14-8-20(16-25(26)31(38)39)29(36)27-15-13-23(17-33-27)35(18-19-6-7-19)22-11-9-21(32)10-12-22/h2-5,8-17,19H,6-7,18H2,1H3,(H,34,37)(H,38,39)
InChIKeyVTISAMRLUPQPBR-UHFFFAOYSA-N
MW556.02 g/mol
LogP6.47
Rot. Bonds10

About 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid

5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid (PubChem CID 58034931) has the molecular formula C31H26ClN3O5 and a molecular weight of 556.02 g/mol. Its IUPAC name is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
PubChem CID58034931
Molecular FormulaC31H26ClN3O5
Molecular Weight556.02 g/mol
Exact Mass555.16
IUPAC Name5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid
SMILESCOc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O
InChIInChI=1S/C31H26ClN3O5/c1-40-28-5-3-2-4-24(28)30(37)34-26-14-8-20(16-25(26)31(38)39)29(36)27-15-13-23(17-33-27)35(18-19-6-7-19)22-11-9-21(32)10-12-22/h2-5,8-17,19H,6-7,18H2,1H3,(H,34,37)(H,38,39)
InChIKeyVTISAMRLUPQPBR-UHFFFAOYSA-N
XLogP6.47
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.02
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid with MolForge

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Related Compounds

[5-(4-chloro-N-methylanilino)-2-pyridinyl]-[3-[N-(cyclopropylmethyl)anilino]phenyl]methanone
CID 141274138
2-(1,3-benzodioxole-4-carbonylamino)-5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]benzoic acid
CID 58034944
5-[5-[(4-chlorocyclohexa-1,3-dien-1-yl)-(cyclopropylmethyl)amino]pyridine-2-carbonyl]-2-(2-chlorophenyl)sulfanylbenzoic acid
CID 91167528
5-iodo-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 45345783
5-[5-[4-chloro-2-fluoro-N-[(3-methyloxetan-3-yl)methyl]anilino]pyridine-2-carbonyl]-2-(2-fluorophenoxy)benzoic acid
CID 58034911
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-5-[5-(N,4-dimethylanilino)pyridine-2-carbonyl]benzoic acid
CID 68572403
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(4-methoxybenzoyl)benzoic acid
CID 58034964
2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410990
N-(2,4-dichlorophenyl)-2-methoxybenzamide
CID 814241
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
1-[4-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-(1-hydroxy-2-oxo-2-phenylethyl)phenyl]-3-cyclohexylpropan-1-one
CID 71246333
3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-[(2-chlorophenyl)carbamoyl]benzoic acid
CID 58034146

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?
The IUPAC name of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid (CID 58034931) is 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid is COc1ccccc1C(=O)Nc1ccc(C(=O)c2ccc(N(CC3CC3)c3ccc(Cl)cc3)cn2)cc1C(=O)O.
What is the InChIKey of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?
The InChIKey is VTISAMRLUPQPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O5/c1-40-28-5-3-2-4-24(28)30(37)34-26-14-8-20(16-25(26)31(38)39)29(36)27-15-13-23(17-33-27)35(18-19-6-7-19)22-11-9-21(32)10-12-22/h2-5,8-17,19H,6-7,18H2,1H3,(H,34,37)(H,38,39).
What are the key properties of 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid?
5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid has a molecular weight of 556.02 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-chloro-N-(cyclopropylmethyl)anilino]pyridine-2-carbonyl]-2-[(2-methoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 58034931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).