5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H51F4N13O4 — CID 170379092

About 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170379092) has the molecular formula C44H51F4N13O4 and a molecular weight of 901.97 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170379092
• Molecular Formula: C44H51F4N13O4
• Molecular Weight: 901.97 g/mol
• Exact Mass: 901.41
• IUPAC Name: 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCN(CC(F)F)CC8)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C44H51F4N13O4/c1-54-39-29(4-2-6-33(39)61(44(54)65)34-11-12-37(62)52-43(34)64)5-3-14-55-16-18-56(19-17-55)25-28-7-9-30(10-8-28)60-26-32(38(53-60)40(47)48)50-42(63)31-24-49-59-15-13-36(51-41(31)59)58-22-20-57(21-23-58)27-35(45)46/h2,4,6,13,15,24,26,28,30,34-35,40H,7-12,14,16-23,25,27H2,1H3,(H,50,63)(H,52,62,64)
• InChIKey: ULGVNJAYMWBMCV-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 163.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.97
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170379092) is 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCN(CC(F)F)CC8)nc67)c(C(F)F)n5)CC4)CC3)c21.

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

The InChIKey is ULGVNJAYMWBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F4N13O4/c1-54-39-29(4-2-6-33(39)61(44(54)65)34-11-12-37(62)52-43(34)64)5-3-14-55-16-18-56(19-17-55)25-28-7-9-30(10-8-28)60-26-32(38(53-60)40(47)48)50-42(63)31-24-49-59-15-13-36(51-41(31)59)58-22-20-57(21-23-58)27-35(45)46/h2,4,6,13,15,24,26,28,30,34-35,40H,7-12,14,16-23,25,27H2,1H3,(H,50,63)(H,52,62,64).

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

5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 901.97 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170379092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).