2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid

C28H28ClN3O4 — CID 143232482

IUPAC2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CCC(c4ccccc4C(=O)O)C3)c2)cn1
InChIInChI=1S/C28H28ClN3O4/c1-3-31(4-2)27(34)25-12-10-19(16-30-25)18-9-11-24(29)23(15-18)26(33)32-14-13-20(17-32)21-7-5-6-8-22(21)28(35)36/h5-12,15-16,20H,3-4,13-14,17H2,1-2H3,(H,35,36)
InChIKeyKUCFMELTAQNXTR-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.21
Rot. Bonds7

About 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid

2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid (PubChem CID 143232482) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid
PubChem CID143232482
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid
SMILESCCN(CC)C(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CCC(c4ccccc4C(=O)O)C3)c2)cn1
InChIInChI=1S/C28H28ClN3O4/c1-3-31(4-2)27(34)25-12-10-19(16-30-25)18-9-11-24(29)23(15-18)26(33)32-14-13-20(17-32)21-7-5-6-8-22(21)28(35)36/h5-12,15-16,20H,3-4,13-14,17H2,1-2H3,(H,35,36)
InChIKeyKUCFMELTAQNXTR-UHFFFAOYSA-N
XLogP5.21
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-[4-[6-(diethylcarbamoyl)-3-pyridinyl]-2-fluorophenyl]-2-methylpropanoyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 143161471
2-[(3S)-1-(5-methyl-1-propylpyrazole-4-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95709553
N,N-diethyl-4-methyl-2-[1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 132779233
N,N-diethyl-4-methyl-2-[(3R)-1-(2-phenylbenzoyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 129361147
2-[(3R)-1-(4-methyl-2-propan-2-ylpyrimidine-5-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95716932
2-[(3S)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]benzoic acid
CID 95725546
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032
2-[1-(3-hydroxy-4-methylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56890268
5-[3-(2-methoxyphenyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120689077
(2-amino-5-chloro-4-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 114922444
2-[(3S)-1-(3-fluoro-2-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95722755
1-(2-chloro-5-phenylbenzoyl)piperidine-4-carboxylic acid
CID 119349827

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid?
The IUPAC name of 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid (CID 143232482) is 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid?
The canonical SMILES for 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid is CCN(CC)C(=O)c1ccc(-c2ccc(Cl)c(C(=O)N3CCC(c4ccccc4C(=O)O)C3)c2)cn1.
What is the InChIKey of 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid?
The InChIKey is KUCFMELTAQNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4/c1-3-31(4-2)27(34)25-12-10-19(16-30-25)18-9-11-24(29)23(15-18)26(33)32-14-13-20(17-32)21-7-5-6-8-22(21)28(35)36/h5-12,15-16,20H,3-4,13-14,17H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid?
2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid has a molecular weight of 506.00 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-5-[6-(diethylcarbamoyl)-3-pyridinyl]benzoyl]pyrrolidin-3-yl]benzoic acid is sourced from PubChem (CID 143232482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).