N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

C42H49F3N10O5 — CID 167375497

About N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (PubChem CID 167375497) has the molecular formula C42H49F3N10O5 and a molecular weight of 830.91 g/mol. Its IUPAC name is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• PubChem CID: 167375497
• Molecular Formula: C42H49F3N10O5
• Molecular Weight: 830.91 g/mol
• Exact Mass: 830.38
• IUPAC Name: N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide
• SMILES: CN(CC1CCC(n2cc3cc(NC(=O)c4cncc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C42H49F3N10O5/c1-41(2,60)28-19-29-25(18-30(28)48-38(57)31-20-46-21-35(47-31)42(43,44)45)23-54(50-29)27-10-8-24(9-11-27)22-51(3)26-14-16-53(17-15-26)32-6-5-7-33-37(32)52(4)40(59)55(33)34-12-13-36(56)49-39(34)58/h5-7,18-21,23-24,26-27,34,60H,8-17,22H2,1-4H3,(H,48,57)(H,49,56,58)
• InChIKey: SIRJLYACMSRRFW-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 172.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.91
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The IUPAC name of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide (CID 167375497) is N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is CN(CC1CCC(n2cc3cc(NC(=O)c4cncc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

What is the InChIKey of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

The InChIKey is SIRJLYACMSRRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N10O5/c1-41(2,60)28-19-29-25(18-30(28)48-38(57)31-20-46-21-35(47-31)42(43,44)45)23-54(50-29)27-10-8-24(9-11-27)22-51(3)26-14-16-53(17-15-26)32-6-5-7-33-37(32)52(4)40(59)55(33)34-12-13-36(56)49-39(34)58/h5-7,18-21,23-24,26-27,34,60H,8-17,22H2,1-4H3,(H,48,57)(H,49,56,58).

What are the key properties of N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide?

N-[2-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide has a molecular weight of 830.91 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 13 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]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 167375497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).