1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

C25H27ClN4O2 — CID 55896427

IUPAC1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)C1
InChIInChI=1S/C25H27ClN4O2/c1-16-6-4-12-27-23(16)28-24(31)19-7-5-13-29(15-19)25(32)21-14-20(10-11-22(21)26)30-17(2)8-9-18(30)3/h4,6,8-12,14,19H,5,7,13,15H2,1-3H3,(H,27,28,31)
InChIKeyBOAVAECEUBBURV-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.94
Rot. Bonds4

About 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide

1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (PubChem CID 55896427) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
PubChem CID55896427
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
SMILESCc1cccnc1NC(=O)C1CCCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)C1
InChIInChI=1S/C25H27ClN4O2/c1-16-6-4-12-27-23(16)28-24(31)19-7-5-13-29(15-19)25(32)21-14-20(10-11-22(21)26)30-17(2)8-9-18(30)3/h4,6,8-12,14,19H,5,7,13,15H2,1-3H3,(H,27,28,31)
InChIKeyBOAVAECEUBBURV-UHFFFAOYSA-N
XLogP4.94
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dichloro-5-fluorobenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 60531808
N-(3-methyl-2-pyridinyl)-1-(2,3,4,5-tetrafluorobenzoyl)piperidine-3-carboxamide
CID 71939394
1-(2-chloropyridine-4-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895416
1-(3,5-dichloro-4-methoxybenzoyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55958705
1-[3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55895665
1-N-cyclooctyl-3-N-(3-methyl-2-pyridinyl)piperidine-1,3-dicarboxamide
CID 71889679
(3R)-1-(1-methylindole-3-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 52514561
1-[2-(2,5-dichlorophenyl)sulfanylpropanoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896307
(3R)-1-(1H-indazole-7-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 52503770
N-(3-methyl-2-pyridinyl)-1-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxamide
CID 55895405
1-(1-methylindole-2-carbonyl)-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 55896436
(3S)-N-(3-methyl-2-pyridinyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 25352704

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide (CID 55896427) is 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is Cc1cccnc1NC(=O)C1CCCN(C(=O)c2cc(-n3c(C)ccc3C)ccc2Cl)C1.
What is the InChIKey of 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
The InChIKey is BOAVAECEUBBURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-16-6-4-12-27-23(16)28-24(31)19-7-5-13-29(15-19)25(32)21-14-20(10-11-22(21)26)30-17(2)8-9-18(30)3/h4,6,8-12,14,19H,5,7,13,15H2,1-3H3,(H,27,28,31).
What are the key properties of 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide?
1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide has a molecular weight of 450.97 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(2,5-dimethylpyrrol-1-yl)benzoyl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 55896427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).