6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide

C24H22N6O3 — CID 169324379

IUPAC6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)C1)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H22N6O3/c31-24(22-10-4-9-21(26-22)23-27-19-7-1-2-8-20(19)28-23)25-17-11-12-29(15-17)14-16-5-3-6-18(13-16)30(32)33/h1-10,13,17H,11-12,14-15H2,(H,25,31)(H,27,28)
InChIKeyIRGHXLUULPVGRG-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.54
Rot. Bonds6

About 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide

6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide (PubChem CID 169324379) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
PubChem CID169324379
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)C1)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C24H22N6O3/c31-24(22-10-4-9-21(26-22)23-27-19-7-1-2-8-20(19)28-23)25-17-11-12-29(15-17)14-16-5-3-6-18(13-16)30(32)33/h1-10,13,17H,11-12,14-15H2,(H,25,31)(H,27,28)
InChIKeyIRGHXLUULPVGRG-UHFFFAOYSA-N
XLogP3.54
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-nitrophenyl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 16802949
N-(1-benzylpiperidin-4-yl)-6-phenylpyridine-2-carboxamide
CID 117082142
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
[4-[6-(1H-benzimidazol-2-yl)pyridine-2-carbonyl]piperazin-1-yl]-[6-(1H-benzimidazol-2-yl)-2-pyridinyl]methanone
CID 121299620
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
methyl 6-(1H-benzimidazol-2-yl)pyridine-2-carboxylate
CID 68519685
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 7346272
6-(1H-benzimidazol-2-yl)-N-propan-2-ylpyridine-2-carboxamide
CID 59406459
2-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]benzamide
CID 55991837
N-(1-benzylpyrrolidin-3-yl)-3,4-dichloro-5-nitrobenzamide
CID 122176797

Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide (CID 169324379) is 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide is O=C(NC1CCN(Cc2cccc([N+](=O)[O-])c2)C1)c1cccc(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide?
The InChIKey is IRGHXLUULPVGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c31-24(22-10-4-9-21(26-22)23-27-19-7-1-2-8-20(19)28-23)25-17-11-12-29(15-17)14-16-5-3-6-18(13-16)30(32)33/h1-10,13,17H,11-12,14-15H2,(H,25,31)(H,27,28).
What are the key properties of 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide?
6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide has a molecular weight of 442.48 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-N-[1-[(3-nitrophenyl)methyl]pyrrolidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 169324379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).