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

C31H27FN8O3S — CID 139424469

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (PubChem CID 139424469) has the molecular formula C31H27FN8O3S and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• PubChem CID: 139424469
• Molecular Formula: C31H27FN8O3S
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.19
• IUPAC Name: N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide
• SMILES: CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)c1
• InChI: InChI=1S/C31H27FN8O3S/c1-44(42,43)34-14-17-10-19(12-21(32)11-17)23-6-3-7-25-27(23)38-30(37-25)29-28-26(39-40-29)9-8-24(36-28)20-13-22(16-33-15-20)35-31(41)18-4-2-5-18/h3,6-13,15-16,18,34H,2,4-5,14H2,1H3,(H,35,41)(H,37,38)(H,39,40)
• InChIKey: ZATYZFDYOKNDNR-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	5.16
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[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide?

The IUPAC name of N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide (CID 139424469) is N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide.

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

The canonical SMILES for N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is CS(=O)(=O)NCc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CCC7)c6)nc45)nc23)c1.

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

The InChIKey is ZATYZFDYOKNDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O3S/c1-44(42,43)34-14-17-10-19(12-21(32)11-17)23-6-3-7-25-27(23)38-30(37-25)29-28-26(39-40-29)9-8-24(36-28)20-13-22(16-33-15-20)35-31(41)18-4-2-5-18/h3,6-13,15-16,18,34H,2,4-5,14H2,1H3,(H,35,41)(H,37,38)(H,39,40).

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

N-[5-[3-[4-[3-fluoro-5-(methanesulfonamidomethyl)phenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide has a molecular weight of 610.68 g/mol, XLogP of 5.16, 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[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclobutanecarboxamide is sourced from PubChem (CID 139424469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).