3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

C31H29N7O — CID 144667689

About 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (PubChem CID 144667689) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 144667689
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1cc(-c2ccncc2)c2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)CC(C)(C)C)c5)cc34)[nH]c2c1
• InChI: InChI=1S/C31H29N7O/c1-18-11-23(19-7-9-32-10-8-19)28-26(12-18)35-30(36-28)29-24-14-20(5-6-25(24)37-38-29)21-13-22(17-33-16-21)34-27(39)15-31(2,3)4/h5-14,16-17H,15H2,1-4H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: FWGOKSYKEBXXJW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide (CID 144667689) is 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is Cc1cc(-c2ccncc2)c2nc(-c3n[nH]c4ccc(-c5cncc(NC(=O)CC(C)(C)C)c5)cc34)[nH]c2c1.

What is the InChIKey of 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?

The InChIKey is FWGOKSYKEBXXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O/c1-18-11-23(19-7-9-32-10-8-19)28-26(12-18)35-30(36-28)29-24-14-20(5-6-25(24)37-38-29)21-13-22(17-33-16-21)34-27(39)15-31(2,3)4/h5-14,16-17H,15H2,1-4H3,(H,34,39)(H,35,36)(H,37,38).

What are the key properties of 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide?

3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide has a molecular weight of 515.62 g/mol, XLogP of 6.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-N-[5-[3-(6-methyl-4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 144667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).