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

C42H47F2N11O6 — CID 175622804

About N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175622804) has the molecular formula C42H47F2N11O6 and a molecular weight of 839.90 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175622804
• Molecular Formula: C42H47F2N11O6
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.37
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCC(c2coc3c(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cccc23)C(=O)N1
• InChI: InChI=1S/C42H47F2N11O6/c43-39(44)37-33(47-42(59)30-17-45-54-11-10-34(48-40(30)54)53-19-27-16-26(53)22-60-27)20-55(50-37)25-6-4-24(5-7-25)18-51-12-14-52(15-13-51)21-36(57)46-32-3-1-2-28-31(23-61-38(28)32)29-8-9-35(56)49-41(29)58/h1-3,10-11,17,20,23-27,29,39H,4-9,12-16,18-19,21-22H2,(H,46,57)(H,47,59)(H,49,56,58)/t24?,25?,26-,27-,29?/m0/s1
• InChIKey: SFGSMOTZTRVTAV-RVTMOOOWSA-N
• XLogP: 4.35
• TPSA: 184.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	4.35
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-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175622804) is N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCC(c2coc3c(NC(=O)CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@@H]%10C[C@H]9CO%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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SFGSMOTZTRVTAV-RVTMOOOWSA-N. The full InChI is InChI=1S/C42H47F2N11O6/c43-39(44)37-33(47-42(59)30-17-45-54-11-10-34(48-40(30)54)53-19-27-16-26(53)22-60-27)20-55(50-37)25-6-4-24(5-7-25)18-51-12-14-52(15-13-51)21-36(57)46-32-3-1-2-28-31(23-61-38(28)32)29-8-9-35(56)49-41(29)58/h1-3,10-11,17,20,23-27,29,39H,4-9,12-16,18-19,21-22H2,(H,46,57)(H,47,59)(H,49,56,58)/t24?,25?,26-,27-,29?/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-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]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 839.90 g/mol, XLogP of 4.35, 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-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-7-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175622804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).