N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C29H25FN8O — CID 136942548

About N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 136942548) has the molecular formula C29H25FN8O and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 136942548
• Molecular Formula: C29H25FN8O
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(C)(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3c2F)c1
• InChI: InChI=1S/C29H25FN8O/c1-29(2,3)11-22(39)34-18-10-17(13-32-14-18)25-24(30)23-21(15-33-25)37-38-27(23)28-35-20-8-4-7-19(26(20)36-28)16-6-5-9-31-12-16/h4-10,12-15H,11H2,1-3H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: YENGLOVAVATIPU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 125.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 136942548) is N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6cccnc6)cccc5[nH]4)c3c2F)c1.

What is the InChIKey of N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is YENGLOVAVATIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN8O/c1-29(2,3)11-22(39)34-18-10-17(13-32-14-18)25-24(30)23-21(15-33-25)37-38-27(23)28-35-20-8-4-7-19(26(20)36-28)16-6-5-9-31-12-16/h4-10,12-15H,11H2,1-3H3,(H,34,39)(H,35,36)(H,37,38).

What are the key properties of N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 520.57 g/mol, XLogP of 6.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-(4-pyridin-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136942548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).