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

C37H42ClF2N11O4 — CID 156823338

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

N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 156823338) has the molecular formula C37H42ClF2N11O4 and a molecular weight of 778.27 g/mol. Its IUPAC name is N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 156823338
• Molecular Formula: C37H42ClF2N11O4
• Molecular Weight: 778.27 g/mol
• Exact Mass: 777.31
• IUPAC Name: N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cc(Cl)cc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C37H42ClF2N11O4/c1-46(23-10-14-48(15-11-23)28-16-22(38)17-29-32(28)47(2)37(55)51(29)27-8-9-30(52)44-36(27)54)19-21-4-6-24(7-5-21)50-20-26(31(45-50)33(39)40)43-35(53)25-18-42-49-13-3-12-41-34(25)49/h3,12-13,16-18,20-21,23-24,27,33H,4-11,14-15,19H2,1-2H3,(H,43,53)(H,44,52,54)
• InChIKey: ZQXIVSYEAWDPKR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 156.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.27
LogP ≤ 5	4.73
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-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 156823338) is N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cc(Cl)cc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1.

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

The InChIKey is ZQXIVSYEAWDPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N11O4/c1-46(23-10-14-48(15-11-23)28-16-22(38)17-29-32(28)47(2)37(55)51(29)27-8-9-30(52)44-36(27)54)19-21-4-6-24(7-5-21)50-20-26(31(45-50)33(39)40)43-35(53)25-18-42-49-13-3-12-41-34(25)49/h3,12-13,16-18,20-21,23-24,27,33H,4-11,14-15,19H2,1-2H3,(H,43,53)(H,44,52,54).

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

N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 778.27 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[[1-[6-chloro-1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 156823338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).