N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide

C37H41FN10O4 — CID 170087840

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide (PubChem CID 170087840) has the molecular formula C37H41FN10O4 and a molecular weight of 708.80 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 170087840
• Molecular Formula: C37H41FN10O4
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.33
• IUPAC Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2cc3cn(C4CCC(CN5CCN(c6c(F)ccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)nc3cn2)n1
• InChI: InChI=1S/C37H41FN10O4/c1-22-4-3-5-27(40-22)35(50)41-31-18-24-21-47(43-28(24)19-39-31)25-8-6-23(7-9-25)20-45-14-16-46(17-15-45)33-26(38)10-11-29-34(33)44(2)37(52)48(29)30-12-13-32(49)42-36(30)51/h3-5,10-11,18-19,21,23,25,30H,6-9,12-17,20H2,1-2H3,(H,41,50)(H,42,49,51)
• InChIKey: BUBZNBIDISACAC-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 152.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide (CID 170087840) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)Nc2cc3cn(C4CCC(CN5CCN(c6c(F)ccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)nc3cn2)n1.

What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is BUBZNBIDISACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN10O4/c1-22-4-3-5-27(40-22)35(50)41-31-18-24-21-47(43-28(24)19-39-31)25-8-6-23(7-9-25)20-45-14-16-46(17-15-45)33-26(38)10-11-29-34(33)44(2)37(52)48(29)30-12-13-32(49)42-36(30)51/h3-5,10-11,18-19,21,23,25,30H,6-9,12-17,20H2,1-2H3,(H,41,50)(H,42,49,51).

What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide?

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 708.80 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-5-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 170087840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).