3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide

C31H29N7O — CID 146941927

About 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide

3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 146941927) has the molecular formula C31H29N7O and a molecular weight of 515.62 g/mol. Its IUPAC name is 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 146941927
• Molecular Formula: C31H29N7O
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: Cc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)nc23)c1
• InChI: InChI=1S/C31H29N7O/c1-18-7-5-8-19(13-18)22-9-6-10-24-27(22)36-30(35-24)29-28-25(37-38-29)12-11-23(34-28)20-14-21(17-32-16-20)33-26(39)15-31(2,3)4/h5-14,16-17H,15H2,1-4H3,(H,33,39)(H,35,36)(H,37,38)
• InChIKey: AHAPYMMLGCGIBM-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-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 146941927) is 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide.

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

The canonical SMILES for 3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is Cc1cccc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)nc45)nc23)c1.

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

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

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

3,3-dimethyl-N-[5-[3-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-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-[4-(3-methylphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 146941927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).