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

C31H28FN7O2 — CID 136946179

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

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 136946179) has the molecular formula C31H28FN7O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 136946179
• Molecular Formula: C31H28FN7O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.23
• IUPAC Name: N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)c1
• InChI: InChI=1S/C31H28FN7O2/c1-31(2,3)13-27(40)35-20-9-18(14-33-15-20)25-12-23-26(16-34-25)38-39-29(23)30-36-24-7-5-6-22(28(24)37-30)17-8-19(32)11-21(10-17)41-4/h5-12,14-16H,13H2,1-4H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: AWOLWFITBDNEOE-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 136946179) is N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-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-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is COc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)c1.

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

The InChIKey is AWOLWFITBDNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O2/c1-31(2,3)13-27(40)35-20-9-18(14-33-15-20)25-12-23-26(16-34-25)38-39-29(23)30-36-24-7-5-6-22(28(24)37-30)17-8-19(32)11-21(10-17)41-4/h5-12,14-16H,13H2,1-4H3,(H,35,40)(H,36,37)(H,38,39).

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

N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 549.61 g/mol, XLogP of 6.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(3-fluoro-5-methoxyphenyl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 136946179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).