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

C30H25FN8O3S — CID 136946111

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (PubChem CID 136946111) has the molecular formula C30H25FN8O3S and a molecular weight of 596.65 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• PubChem CID: 136946111
• Molecular Formula: C30H25FN8O3S
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.18
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CC7)c6)cc45)nc23)c1
• InChI: InChI=1S/C30H25FN8O3S/c1-43(41,42)34-12-16-7-18(9-20(31)8-16)22-3-2-4-24-27(22)37-29(36-24)28-23-11-25(33-15-26(23)38-39-28)19-10-21(14-32-13-19)35-30(40)17-5-6-17/h2-4,7-11,13-15,17,34H,5-6,12H2,1H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: VRJJWVUMNCEVPK-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide (CID 136946111) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)C7CC7)c6)cc45)nc23)c1.

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

The InChIKey is VRJJWVUMNCEVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O3S/c1-43(41,42)34-12-16-7-18(9-20(31)8-16)22-3-2-4-24-27(22)37-29(36-24)28-23-11-25(33-15-26(23)38-39-28)19-10-21(14-32-13-19)35-30(40)17-5-6-17/h2-4,7-11,13-15,17,34H,5-6,12H2,1H3,(H,35,40)(H,36,37)(H,38,39).

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide has a molecular weight of 596.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 136946111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).