N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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

C46H49F2N11O6 — CID 175622608

About N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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 175622608) has the molecular formula C46H49F2N11O6 and a molecular weight of 889.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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: 175622608
• Molecular Formula: C46H49F2N11O6
• Molecular Weight: 889.96 g/mol
• Exact Mass: 889.38
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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(c2coc3ccc4c(NC(=O)CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10CC%11CC%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)cccc4c23)C(=O)N1
• InChI: InChI=1S/C46H49F2N11O6/c47-43(48)42-36(51-46(63)33-19-49-58-13-12-38(52-44(33)58)57-21-29-18-28(57)24-64-29)22-59(54-42)27-6-4-26(5-7-27)20-55-14-16-56(17-15-55)23-40(61)50-35-3-1-2-31-30(35)8-10-37-41(31)34(25-65-37)32-9-11-39(60)53-45(32)62/h1-3,8,10,12-13,19,22,25-29,32,43H,4-7,9,11,14-18,20-21,23-24H2,(H,50,61)(H,51,63)(H,53,60,62)
• InChIKey: UUVCULHYRJYAHJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 184.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.96
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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 175622608) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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(c2coc3ccc4c(NC(=O)CN5CCN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10CC%11CC%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)cccc4c23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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 UUVCULHYRJYAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49F2N11O6/c47-43(48)42-36(51-46(63)33-19-49-58-13-12-38(52-44(33)58)57-21-29-18-28(57)24-64-29)22-59(54-42)27-6-4-26(5-7-27)20-55-14-16-56(17-15-55)23-40(61)50-35-3-1-2-31-30(35)8-10-37-41(31)34(25-65-37)32-9-11-39(60)53-45(32)62/h1-3,8,10,12-13,19,22,25-29,32,43H,4-7,9,11,14-18,20-21,23-24H2,(H,50,61)(H,51,63)(H,53,60,62).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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 889.96 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[2-[[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]amino]-2-oxoethyl]piperazin-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 175622608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).