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

C30H27N7O2S — CID 137055090

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137055090) has the molecular formula C30H27N7O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-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-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137055090
• Molecular Formula: C30H27N7O2S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1
• InChI: InChI=1S/C30H27N7O2S/c1-16(38)24-8-9-25(40-24)19-6-5-7-21-27(19)35-29(34-21)28-20-11-22(32-15-23(20)36-37-28)17-10-18(14-31-13-17)33-26(39)12-30(2,3)4/h5-11,13-15H,12H2,1-4H3,(H,33,39)(H,34,35)(H,36,37)
• InChIKey: AUHASCSSMBUGLP-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-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-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137055090) is N-[5-[3-[4-(5-acetylthiophen-2-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-[3-[4-(5-acetylthiophen-2-yl)-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-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(=O)c1ccc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)nc23)s1.

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

The InChIKey is AUHASCSSMBUGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S/c1-16(38)24-8-9-25(40-24)19-6-5-7-21-27(19)35-29(34-21)28-20-11-22(32-15-23(20)36-37-28)17-10-18(14-31-13-17)33-26(39)12-30(2,3)4/h5-11,13-15H,12H2,1-4H3,(H,33,39)(H,34,35)(H,36,37).

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

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 549.66 g/mol, XLogP of 6.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137055090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).