N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

C25H22N6O2 — CID 142034878

About N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide

N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (PubChem CID 142034878) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
• PubChem CID: 142034878
• Molecular Formula: C25H22N6O2
• Molecular Weight: 438.49 g/mol
• Exact Mass: 438.18
• IUPAC Name: N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide
• SMILES: CNC(=O)C(CCc1cccc(C#N)c1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1
• InChI: InChI=1S/C25H22N6O2/c1-27-25(33)21(7-5-16-3-2-4-17(13-16)15-26)31-24(32)19-6-8-20-22(14-19)30-23(29-20)18-9-11-28-12-10-18/h2-4,6,8-14,21H,5,7H2,1H3,(H,27,33)(H,29,30)(H,31,32)
• InChIKey: QGOFLZKPYSYUHS-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?

The IUPAC name of N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide (CID 142034878) is N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?

The canonical SMILES for N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is CNC(=O)C(CCc1cccc(C#N)c1)NC(=O)c1ccc2nc(-c3ccncc3)[nH]c2c1.

What is the InChIKey of N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?

The InChIKey is QGOFLZKPYSYUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-27-25(33)21(7-5-16-3-2-4-17(13-16)15-26)31-24(32)19-6-8-20-22(14-19)30-23(29-20)18-9-11-28-12-10-18/h2-4,6,8-14,21H,5,7H2,1H3,(H,27,33)(H,29,30)(H,31,32).

What are the key properties of N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide?

N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-cyanophenyl)-1-(methylamino)-1-oxobutan-2-yl]-2-pyridin-4-yl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 142034878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).