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

C33H30F2N8O3S — CID 136946171

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

N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 136946171) has the molecular formula C33H30F2N8O3S and a molecular weight of 656.72 g/mol. Its IUPAC name is N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• PubChem CID: 136946171
• Molecular Formula: C33H30F2N8O3S
• Molecular Weight: 656.72 g/mol
• Exact Mass: 656.21
• IUPAC Name: N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)c(F)c45)nc23)c1
• InChI: InChI=1S/C33H30F2N8O3S/c1-47(45,46)38-14-18-10-20(12-22(34)11-18)24-8-5-9-25-30(24)41-32(40-25)31-27-26(42-43-31)17-37-29(28(27)35)21-13-23(16-36-15-21)39-33(44)19-6-3-2-4-7-19/h5,8-13,15-17,19,38H,2-4,6-7,14H2,1H3,(H,39,44)(H,40,41)(H,42,43)
• InChIKey: FANNNODADPYOJE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.72
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 136946171) is N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

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

The canonical SMILES for N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CCCCC7)c6)c(F)c45)nc23)c1.

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

The InChIKey is FANNNODADPYOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N8O3S/c1-47(45,46)38-14-18-10-20(12-22(34)11-18)24-8-5-9-25-30(24)41-32(40-25)31-27-26(42-43-31)17-37-29(28(27)35)21-13-23(16-36-15-21)39-33(44)19-6-3-2-4-7-19/h5,8-13,15-17,19,38H,2-4,6-7,14H2,1H3,(H,39,44)(H,40,41)(H,42,43).

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

N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 656.72 g/mol, XLogP of 6.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-fluoro-3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 136946171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).