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

C43H56F2N12O5 — CID 159444005

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

N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159444005) has the molecular formula C43H56F2N12O5 and a molecular weight of 859.00 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 159444005
• Molecular Formula: C43H56F2N12O5
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.45
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)CCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)nc4C(F)F)c3n2)CC1
• InChI: InChI=1S/C43H56F2N12O5/c1-51-19-21-54(22-20-51)35-16-18-55-40(48-35)31(25-46-55)41(59)47-32-27-56(50-37(32)39(44)45)30-12-10-28(11-13-30)26-52(2)17-6-24-62-23-5-8-29-7-4-9-33-38(29)53(3)43(61)57(33)34-14-15-36(58)49-42(34)60/h4,7,9,16,18,25,27-28,30,34,39H,5-6,8,10-15,17,19-24,26H2,1-3H3,(H,47,59)(H,49,58,60)
• InChIKey: LSNMFSVTYIAARE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.00
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159444005) is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)CCCOCCCc6cccc7c6n(C)c(=O)n7C6CCC(=O)NC6=O)CC5)nc4C(F)F)c3n2)CC1.

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

The InChIKey is LSNMFSVTYIAARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56F2N12O5/c1-51-19-21-54(22-20-51)35-16-18-55-40(48-35)31(25-46-55)41(59)47-32-27-56(50-37(32)39(44)45)30-12-10-28(11-13-30)26-52(2)17-6-24-62-23-5-8-29-7-4-9-33-38(29)53(3)43(61)57(33)34-14-15-36(58)49-42(34)60/h4,7,9,16,18,25,27-28,30,34,39H,5-6,8,10-15,17,19-24,26H2,1-3H3,(H,47,59)(H,49,58,60).

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

N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 859.00 g/mol, XLogP of 4.20, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159444005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).