N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H46F4N10O6 — CID 175622645

About N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175622645) has the molecular formula C43H46F4N10O6 and a molecular weight of 874.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175622645
• Molecular Formula: C43H46F4N10O6
• Molecular Weight: 874.90 g/mol
• Exact Mass: 874.35
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(c2coc3c(NC(=O)C(F)(F)C4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
• InChI: InChI=1S/C43H46F4N10O6/c44-38(45)36-33(49-41(60)30-17-48-56-15-12-34(51-39(30)56)55-19-27-16-26(55)21-62-27)20-57(53-36)25-6-4-23(5-7-25)18-54-13-10-24(11-14-54)43(46,47)42(61)50-32-3-1-2-28-31(22-63-37(28)32)29-8-9-35(58)52-40(29)59/h1-3,12,15,17,20,22-27,29,38H,4-11,13-14,16,18-19,21H2,(H,49,60)(H,50,61)(H,52,58,59)
• InChIKey: QEGNDDJTCOCINM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 181.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.90
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175622645) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2coc3c(NC(=O)C(F)(F)C4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QEGNDDJTCOCINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46F4N10O6/c44-38(45)36-33(49-41(60)30-17-48-56-15-12-34(51-39(30)56)55-19-27-16-26(55)21-62-27)20-57(53-36)25-6-4-23(5-7-25)18-54-13-10-24(11-14-54)43(46,47)42(61)50-32-3-1-2-28-31(22-63-37(28)32)29-8-9-35(58)52-40(29)59/h1-3,12,15,17,20,22-27,29,38H,4-11,13-14,16,18-19,21H2,(H,49,60)(H,50,61)(H,52,58,59).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 874.90 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-1,1-difluoro-2-oxoethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175622645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).