N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C36H36F3N9O5 — CID 169120558

About N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 169120558) has the molecular formula C36H36F3N9O5 and a molecular weight of 731.74 g/mol. Its IUPAC name is N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 169120558
• Molecular Formula: C36H36F3N9O5
• Molecular Weight: 731.74 g/mol
• Exact Mass: 731.28
• IUPAC Name: N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(OC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)CC4)C3)c21
• InChI: InChI=1S/C36H36F3N9O5/c1-45-32-26(5-3-6-27(32)48(35(45)52)28-12-13-31(49)43-34(28)51)46-15-14-23(19-46)53-22-10-8-21(9-11-22)47-18-20-16-30(40-17-25(20)44-47)42-33(50)24-4-2-7-29(41-24)36(37,38)39/h2-7,16-18,21-23,28H,8-15,19H2,1H3,(H,42,50)(H,43,49,51)
• InChIKey: ZVSJKAILKACSCU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 158.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.74
LogP ≤ 5	4.51
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-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 169120558) is N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(N3CCC(OC4CCC(n5cc6cc(NC(=O)c7cccc(C(F)(F)F)n7)ncc6n5)CC4)C3)c21.

What is the InChIKey of N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is ZVSJKAILKACSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N9O5/c1-45-32-26(5-3-6-27(32)48(35(45)52)28-12-13-31(49)43-34(28)51)46-15-14-23(19-46)53-22-10-8-21(9-11-22)47-18-20-16-30(40-17-25(20)44-47)42-33(50)24-4-2-7-29(41-24)36(37,38)39/h2-7,16-18,21-23,28H,8-15,19H2,1H3,(H,42,50)(H,43,49,51).

What are the key properties of N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 731.74 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]pyrrolidin-3-yl]oxycyclohexyl]pyrazolo[3,4-c]pyridin-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 169120558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).