(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid

C23H21ClN4O3 — CID 66615913

IUPAC(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-c2ccc(Nc3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C23H21ClN4O3/c24-17-4-3-5-18(14-17)25-21-12-11-19(26-27-21)15-7-9-16(10-8-15)22(29)28-13-2-1-6-20(28)23(30)31/h3-5,7-12,14,20H,1-2,6,13H2,(H,25,27)(H,30,31)/t20-/m0/s1
InChIKeyUXXDCWGGKZZZGO-FQEVSTJZSA-N
MW436.90 g/mol
LogP4.62
Rot. Bonds5

About (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid

(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid (PubChem CID 66615913) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid
PubChem CID66615913
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-c2ccc(Nc3cccc(Cl)c3)nn2)cc1
InChIInChI=1S/C23H21ClN4O3/c24-17-4-3-5-18(14-17)25-21-12-11-19(26-27-21)15-7-9-16(10-8-15)22(29)28-13-2-1-6-20(28)23(30)31/h3-5,7-12,14,20H,1-2,6,13H2,(H,25,27)(H,30,31)/t20-/m0/s1
InChIKeyUXXDCWGGKZZZGO-FQEVSTJZSA-N
XLogP4.62
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(6-phenylpyridazin-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50778603
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
1-(4-benzamidobenzoyl)piperidine-2-carboxylic acid
CID 119175893
1-[6-(3-chloroanilino)pyridazin-3-yl]-3-cyclohexylurea
CID 113047482
1-[4-(propan-2-ylcarbamoyl)benzoyl]piperidine-2-carboxylic acid
CID 120514922
(2S)-1-[5-(3-chlorophenyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366011
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
CID 103220798
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid (CID 66615913) is (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid is O=C(O)[C@@H]1CCCCN1C(=O)c1ccc(-c2ccc(Nc3cccc(Cl)c3)nn2)cc1.
What is the InChIKey of (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid?
The InChIKey is UXXDCWGGKZZZGO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-17-4-3-5-18(14-17)25-21-12-11-19(26-27-21)15-7-9-16(10-8-15)22(29)28-13-2-1-6-20(28)23(30)31/h3-5,7-12,14,20H,1-2,6,13H2,(H,25,27)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid?
(2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid has a molecular weight of 436.90 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[6-(3-chloroanilino)pyridazin-3-yl]benzoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66615913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).