N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline

C35H26ClF3N8O3 — CID 157297933

About N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline

N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline (PubChem CID 157297933) has the molecular formula C35H26ClF3N8O3 and a molecular weight of 699.09 g/mol. Its IUPAC name is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline.

Molecular Properties

• Compound Name: N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline
• PubChem CID: 157297933
• Molecular Formula: C35H26ClF3N8O3
• Molecular Weight: 699.09 g/mol
• Exact Mass: 698.18
• IUPAC Name: N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline
• SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1.Nc1cc(-n2cccc2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H17ClF3N5O.C10H9N3O2/c1-14-17(6-9-22(30-14)25(27,28)29)24(35)31-15-4-7-19(26)18(12-15)23-32-20-8-5-16(13-21(20)33-23)34-10-2-3-11-34;11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15/h2-13H,1H3,(H,31,35)(H,32,33);1-7H,11H2
• InChIKey: BBODJXYTNUKOFX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 149.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.09
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline?

The IUPAC name of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline (CID 157297933) is N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline.

What is the SMILES notation for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline?

The canonical SMILES for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline is Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccc(-n4cccc4)cc3[nH]2)c1.Nc1cc(-n2cccc2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline?

The InChIKey is BBODJXYTNUKOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O.C10H9N3O2/c1-14-17(6-9-22(30-14)25(27,28)29)24(35)31-15-4-7-19(26)18(12-15)23-32-20-8-5-16(13-21(20)33-23)34-10-2-3-11-34;11-9-7-8(12-5-1-2-6-12)3-4-10(9)13(14)15/h2-13H,1H3,(H,31,35)(H,32,33);1-7H,11H2.

What are the key properties of N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline?

N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline has a molecular weight of 699.09 g/mol, XLogP of 8.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;2-nitro-5-pyrrol-1-ylaniline is sourced from PubChem (CID 157297933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).