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

C37H41F4N11O4 — CID 156823631

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

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823631) has the molecular formula C37H41F4N11O4 and a molecular weight of 779.80 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156823631
• Molecular Formula: C37H41F4N11O4
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.33
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2c(F)c(F)cc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C37H41F4N11O4/c1-47(18-20-4-6-22(7-5-20)51-19-25(30(46-51)33(40)41)44-35(54)23-17-43-50-13-3-12-42-34(23)50)21-10-14-49(15-11-21)32-29(39)24(38)16-27-31(32)48(2)37(56)52(27)26-8-9-28(53)45-36(26)55/h3,12-13,16-17,19-22,26,33H,4-11,14-15,18H2,1-2H3,(H,44,54)(H,45,53,55)
• InChIKey: OLCXJJJALOWWNJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 156.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.80
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
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-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823631) is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2c(F)c(F)cc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

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

The InChIKey is OLCXJJJALOWWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N11O4/c1-47(18-20-4-6-22(7-5-20)51-19-25(30(46-51)33(40)41)44-35(54)23-17-43-50-13-3-12-42-34(23)50)21-10-14-49(15-11-21)32-29(39)24(38)16-27-31(32)48(2)37(56)52(27)26-8-9-28(53)45-36(26)55/h3,12-13,16-17,19-22,26,33H,4-11,14-15,18H2,1-2H3,(H,44,54)(H,45,53,55).

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

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 779.80 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-5,6-difluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).