N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide

C₃₈H₄₅F₂N₁₁O₅ — CID 156823361

About N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823361) has the molecular formula C₃₈H₄₅F₂N₁₁O₅ and a molecular weight of 773.85 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156823361
• Molecular Formula: C₃₈H₄₅F₂N₁₁O₅
• Molecular Weight: 773.85 g/mol
• Exact Mass: 773.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccn2ncc(C(=O)Nc3cn(C4CCC(CN(C)C5CCN(c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)nc3C(F)F)c2n1
• InChI: InChI=1S/C38H45F2N11O5/c1-46(23-13-16-48(17-14-23)27-5-4-6-28-33(27)47(2)38(55)51(28)29-11-12-30(52)43-37(29)54)20-22-7-9-24(10-8-22)50-21-26(32(45-50)34(39)40)42-36(53)25-19-41-49-18-15-31(56-3)44-35(25)49/h4-6,15,18-19,21-24,29,34H,7-14,16-17,20H2,1-3H3,(H,42,53)(H,43,52,54)
• InChIKey: ZMODZUZTRJMVPA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 165.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.85
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823361) is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccn2ncc(C(=O)Nc3cn(C4CCC(CN(C)C5CCN(c6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)CC4)nc3C(F)F)c2n1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ZMODZUZTRJMVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2N11O5/c1-46(23-13-16-48(17-14-23)27-5-4-6-28-33(27)47(2)38(55)51(28)29-11-12-30(52)43-37(29)54)20-22-7-9-24(10-8-22)50-21-26(32(45-50)34(39)40)42-36(53)25-19-41-49-18-15-31(56-3)44-35(25)49/h4-6,15,18-19,21-24,29,34H,7-14,16-17,20H2,1-3H3,(H,42,53)(H,43,52,54).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 773.85 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-methoxypyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156823361 — identifiers, structure, computed properties (public domain)

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