2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid

C25H25ClN4O4 — CID 53094147

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-16-3-6-18(26)13-22(16)29-9-11-30(12-10-29)23-21(25(32)33)14-19(15-27-23)28-24(31)17-4-7-20(34-2)8-5-17/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKDLVTHHJIUXJJI-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.33
Rot. Bonds6

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094147) has the molecular formula C25H25ClN4O4 and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53094147
Molecular FormulaC25H25ClN4O4
Molecular Weight480.95 g/mol
Exact Mass480.16
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H25ClN4O4/c1-16-3-6-18(26)13-22(16)29-9-11-30(12-10-29)23-21(25(32)33)14-19(15-27-23)28-24(31)17-4-7-20(34-2)8-5-17/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyKDLVTHHJIUXJJI-UHFFFAOYSA-N
XLogP4.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094208
2-(4-acetylpiperazin-1-yl)-5-[(3-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53094502
2-(3-ethoxycarbonylpiperidin-1-yl)-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094003
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094094
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 83286226
[1-(5-chloro-2-methylphenyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 173184334
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988
5-[(4-methoxybenzoyl)amino]-N,N-bis(2-methylpropyl)-2-piperazin-1-ylpyridine-3-carboxamide
CID 53108494
2-(azepan-1-yl)-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094075
ethyl 1-[5-[(4-methoxybenzoyl)amino]-2-piperazin-1-ylpyridine-3-carbonyl]piperidine-4-carboxylate
CID 53108497
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
4-chloro-2-[(4-methoxybenzoyl)amino]-5-methylbenzoic acid
CID 46916164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid (CID 53094147) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid is COc1ccc(C(=O)Nc2cnc(N3CCN(c4cc(Cl)ccc4C)CC3)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is KDLVTHHJIUXJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4/c1-16-3-6-18(26)13-22(16)29-9-11-30(12-10-29)23-21(25(32)33)14-19(15-27-23)28-24(31)17-4-7-20(34-2)8-5-17/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 480.95 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).