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

C37H41F4N11O4 — CID 176641369

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

N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 176641369) has the molecular formula C37H41F4N11O4 and a molecular weight of 779.80 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 176641369
• Molecular Formula: C37H41F4N11O4
• Molecular Weight: 779.80 g/mol
• Exact Mass: 779.33
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-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)[C@H]1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F
• InChI: InChI=1S/C37H41F4N11O4/c1-47(18-21-7-9-22(10-8-21)51-19-24(30(46-51)32(38)39)44-34(54)23-17-43-50-15-4-14-42-33(23)50)28-13-16-49(20-37(28,40)41)25-5-3-6-26-31(25)48(2)36(56)52(26)27-11-12-29(53)45-35(27)55/h3-6,14-15,17,19,21-22,27-28,32H,7-13,16,18,20H2,1-2H3,(H,44,54)(H,45,53,55)/t21?,22?,27?,28-/m0/s1
• InChIKey: GWEIKILHMCGRPH-YIAKDLIFSA-N
• XLogP: 4.32
• 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	4.32
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-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176641369) is N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-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-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-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)[C@H]1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F.

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

The InChIKey is GWEIKILHMCGRPH-YIAKDLIFSA-N. The full InChI is InChI=1S/C37H41F4N11O4/c1-47(18-21-7-9-22(10-8-21)51-19-24(30(46-51)32(38)39)44-34(54)23-17-43-50-15-4-14-42-33(23)50)28-13-16-49(20-37(28,40)41)25-5-3-6-26-31(25)48(2)36(56)52(26)27-11-12-29(53)45-35(27)55/h3-6,14-15,17,19,21-22,27-28,32H,7-13,16,18,20H2,1-2H3,(H,44,54)(H,45,53,55)/t21?,22?,27?,28-/m0/s1.

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

N-[3-(difluoromethyl)-1-[4-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-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 4.32, 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-[[[(4S)-1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 176641369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).