N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

C26H23FN8O2S — CID 136943171

About N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide

N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (PubChem CID 136943171) has the molecular formula C26H23FN8O2S and a molecular weight of 530.59 g/mol. Its IUPAC name is N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• PubChem CID: 136943171
• Molecular Formula: C26H23FN8O2S
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.16
• IUPAC Name: N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide
• SMILES: Cc1ncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)n[nH]c3cn2)n1C
• InChI: InChI=1S/C26H23FN8O2S/c1-14-28-13-23(35(14)2)21-10-19-22(12-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)16-7-15(8-17(27)9-16)11-30-38(3,36)37/h4-10,12-13,30H,11H2,1-3H3,(H,31,32)(H,33,34)
• InChIKey: PYYCZQYHWJMJNI-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 134.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide (CID 136943171) is N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is Cc1ncc(-c2cc3c(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cccc5[nH]4)n[nH]c3cn2)n1C.

What is the InChIKey of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

The InChIKey is PYYCZQYHWJMJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8O2S/c1-14-28-13-23(35(14)2)21-10-19-22(12-29-21)33-34-25(19)26-31-20-6-4-5-18(24(20)32-26)16-7-15(8-17(27)9-16)11-30-38(3,36)37/h4-10,12-13,30H,11H2,1-3H3,(H,31,32)(H,33,34).

What are the key properties of N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide?

N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 530.59 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 136943171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).