2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride

C49H44ClN11O9 — CID 160978106

About 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride

2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride (PubChem CID 160978106) has the molecular formula C49H44ClN11O9 and a molecular weight of 966.41 g/mol. Its IUPAC name is 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride
• PubChem CID: 160978106
• Molecular Formula: C49H44ClN11O9
• Molecular Weight: 966.41 g/mol
• Exact Mass: 965.30
• IUPAC Name: 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1.O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1.O=C(O)c1cccnc1
• InChI: InChI=1S/C25H21N5O4.C18H17N5O3.C6H5NO2.ClH/c31-23(22-4-2-12-29(22)25(32)18-3-1-11-26-15-18)13-16-5-7-17(8-6-16)24-27-20-10-9-19(30(33)34)14-21(20)28-24;24-18(15-2-1-9-19-15)20-12-5-3-11(4-6-12)17-21-14-8-7-13(23(25)26)10-16(14)22-17;8-6(9)5-2-1-3-7-4-5;/h1,3,5-11,14-15,22H,2,4,12-13H2,(H,27,28);3-8,10,15,19H,1-2,9H2,(H,20,24)(H,21,22);1-4H,(H,8,9);1H/t22-;15-;;/m00../s1
• InChIKey: MSDBRYUMJMBYSO-BSDHBEHHSA-N
• XLogP: 7.98
• TPSA: 285.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.41
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride?

The IUPAC name of 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride (CID 160978106) is 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride is Cl.O=C(Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1C(=O)c1cccnc1.O=C(Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1)[C@@H]1CCCN1.O=C(O)c1cccnc1.

What is the InChIKey of 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride?

The InChIKey is MSDBRYUMJMBYSO-BSDHBEHHSA-N. The full InChI is InChI=1S/C25H21N5O4.C18H17N5O3.C6H5NO2.ClH/c31-23(22-4-2-12-29(22)25(32)18-3-1-11-26-15-18)13-16-5-7-17(8-6-16)24-27-20-10-9-19(30(33)34)14-21(20)28-24;24-18(15-2-1-9-19-15)20-12-5-3-11(4-6-12)17-21-14-8-7-13(23(25)26)10-16(14)22-17;8-6(9)5-2-1-3-7-4-5;/h1,3,5-11,14-15,22H,2,4,12-13H2,(H,27,28);3-8,10,15,19H,1-2,9H2,(H,20,24)(H,21,22);1-4H,(H,8,9);1H/t22-;15-;;/m00../s1.

What are the key properties of 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride?

2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride has a molecular weight of 966.41 g/mol, XLogP of 7.98, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]-1-[(2S)-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]ethanone;(2S)-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyrrolidine-2-carboxamide;pyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 160978106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).