N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H48F4N12O5 — CID 170379179

About N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170379179) has the molecular formula C42H48F4N12O5 and a molecular weight of 876.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 170379179
• Molecular Formula: C42H48F4N12O5
• Molecular Weight: 876.92 g/mol
• Exact Mass: 876.38
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC6(COC6)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F
• InChI: InChI=1S/C42H48F4N12O5/c1-52(31-12-14-54(21-42(31,45)46)28-4-3-5-29-35(28)53(2)40(62)58(29)30-10-11-33(59)50-39(30)61)17-24-6-8-25(9-7-24)57-18-27(34(51-57)36(43)44)48-38(60)26-16-47-56-15-13-32(49-37(26)56)55-19-41(20-55)22-63-23-41/h3-5,13,15-16,18,24-25,30-31,36H,6-12,14,17,19-23H2,1-2H3,(H,48,60)(H,50,59,61)
• InChIKey: BJHOOMMSJANYLT-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 169.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.92
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170379179) is N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5CC6(COC6)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CC1(F)F.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BJHOOMMSJANYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48F4N12O5/c1-52(31-12-14-54(21-42(31,45)46)28-4-3-5-29-35(28)53(2)40(62)58(29)30-10-11-33(59)50-39(30)61)17-24-6-8-25(9-7-24)57-18-27(34(51-57)36(43)44)48-38(60)26-16-47-56-15-13-32(49-37(26)56)55-19-41(20-55)22-63-23-41/h3-5,13,15-16,18,24-25,30-31,36H,6-12,14,17,19-23H2,1-2H3,(H,48,60)(H,50,59,61).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 876.92 g/mol, XLogP of 4.16, 10 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-[[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]-3,3-difluoropiperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170379179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).