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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H50F2N12O5 — CID 170379032

About 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170379032) has the molecular formula C44H50F2N12O5 and a molecular weight of 864.96 g/mol. Its IUPAC name is 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170379032
• Molecular Formula: C44H50F2N12O5
• Molecular Weight: 864.96 g/mol
• Exact Mass: 864.40
• IUPAC Name: 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC9(COC9)C8)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C44H50F2N12O5/c1-52-38-29(4-2-6-33(38)58(43(52)62)34-11-12-36(59)50-42(34)61)5-3-15-53-18-20-54(21-19-53)23-28-7-9-30(10-8-28)57-24-32(37(51-57)39(45)46)48-41(60)31-22-47-56-16-13-35(49-40(31)56)55-17-14-44(25-55)26-63-27-44/h2,4,6,13,16,22,24,28,30,34,39H,7-12,14-15,17-21,23,25-27H2,1H3,(H,48,60)(H,50,59,61)
• InChIKey: SDUWEAZNOROXQA-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.96
LogP ≤ 5	3.37
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 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170379032) is 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC9(COC9)C8)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SDUWEAZNOROXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50F2N12O5/c1-52-38-29(4-2-6-33(38)58(43(52)62)34-11-12-36(59)50-42(34)61)5-3-15-53-18-20-54(21-19-53)23-28-7-9-30(10-8-28)57-24-32(37(51-57)39(45)46)48-41(60)31-22-47-56-16-13-35(49-40(31)56)55-17-14-44(25-55)26-63-27-44/h2,4,6,13,16,22,24,28,30,34,39H,7-12,14-15,17-21,23,25-27H2,1H3,(H,48,60)(H,50,59,61).

What are the key properties of 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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 864.96 g/mol, XLogP of 3.37, 9 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-[[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]-5-(2-oxa-7-azaspiro[3.4]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170379032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).