N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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

C44H47F2N9O6 — CID 175628221

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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 175628221) has the molecular formula C44H47F2N9O6 and a molecular weight of 835.91 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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: 175628221
• Molecular Formula: C44H47F2N9O6
• Molecular Weight: 835.91 g/mol
• Exact Mass: 835.36
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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(c2coc3ccc(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cc23)C(=O)N1
• InChI: InChI=1S/C44H47F2N9O6/c45-41(46)40-36(48-44(58)34-20-47-54-16-13-38(49-42(34)54)53-22-31-19-29(53)24-60-31)23-55(51-40)28-6-3-27(4-7-28)21-52-14-11-30(12-15-52)59-17-1-2-26-5-9-37-33(18-26)35(25-61-37)32-8-10-39(56)50-43(32)57/h5,9,13,16,18,20,23,25,27-32,41H,3-4,6-8,10-12,14-15,17,19,21-22,24H2,(H,48,58)(H,50,56,57)
• InChIKey: AJTHBEAWXOSBGU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 161.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.91
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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 175628221) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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(c2coc3ccc(C#CCOC4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CC9CO%10)nc78)c(C(F)F)n6)CC5)CC4)cc23)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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 AJTHBEAWXOSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N9O6/c45-41(46)40-36(48-44(58)34-20-47-54-16-13-38(49-42(34)54)53-22-31-19-29(53)24-60-31)23-55(51-40)28-6-3-27(4-7-28)21-52-14-11-30(12-15-52)59-17-1-2-26-5-9-37-33(18-26)35(25-61-37)32-8-10-39(56)50-43(32)57/h5,9,13,16,18,20,23,25,27-32,41H,3-4,6-8,10-12,14-15,17,19,21-22,24H2,(H,48,58)(H,50,56,57).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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 835.91 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]prop-2-ynoxy]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 175628221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).