5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

C25H25ClN4O3 — CID 53009333

IUPAC5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C25H25ClN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQIZSHIBMEPMLBQ-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.63
Rot. Bonds5

About 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid

5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 53009333) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID53009333
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)O)CC2)c1
InChIInChI=1S/C25H25ClN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyQIZSHIBMEPMLBQ-UHFFFAOYSA-N
XLogP4.63
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenylcarbamoyl)-5-(N,N-dimethylcarbamimidoyl)phenyl)piperidine-4-carboxylic acid
CID 44419104
Ethyl 5-chloro-6-(4-{[(3-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751850
Ethyl 5-chloro-6-{4-[(1-naphthylamino)carbonyl]piperazin-1-yl}nicotinate
CID 24751997
3-{4-(Anilinocarbonyl)-1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]piperazin-2-yl}propanoic acid
CID 68842714
Brd5529
CID 83288403
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
1-{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-piperidine-4-carboxylic acid
CID 44386185
Ethyl 5-chloro-6-(4-{[(2-methylphenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 24751999
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
CID 16033194
2-[4-[2-(Butylamino)-2-oxoethyl]piperazin-1-yl]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 16033196
1-[2-[4-chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-5-(N,N-dimethyl-carbamimidoyl)-phenyl]-piperidine-3-carboxylic acid
CID 44419101
Methyl 5-chloro-6-(4-(phenylcarbamoyl)piperazin-1-yl)nicotinate
CID 54585098

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid (CID 53009333) is 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(C)c(N2CCN(c3ncc(NC(=O)c4ccc(Cl)cc4)cc3C(=O)O)CC2)c1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is QIZSHIBMEPMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-16-3-4-17(2)22(13-16)29-9-11-30(12-10-29)23-21(25(32)33)14-20(15-27-23)28-24(31)18-5-7-19(26)8-6-18/h3-8,13-15H,9-12H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid?
5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 464.95 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-[4-(2,5-dimethylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 53009333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).