N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H44F3N11O5S — CID 176674132

About N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 176674132) has the molecular formula C40H44F3N11O5S and a molecular weight of 847.92 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-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-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 176674132
• Molecular Formula: C40H44F3N11O5S
• Molecular Weight: 847.92 g/mol
• Exact Mass: 847.32
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CC[C@@H](N2C(=O)c3cc(N4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)cc(F)c3[C@H]2S)C(=O)N1
• InChI: InChI=1S/C40H44F3N11O5S/c41-27-16-23(15-26-31(27)40(60)54(39(26)58)29-6-7-30(55)46-37(29)56)50-12-10-49(11-13-50)17-21-2-4-22(5-3-21)53-19-28(33(47-53)34(42)43)45-38(57)32-35-44-8-1-9-52(35)48-36(32)51-18-25-14-24(51)20-59-25/h1,8-9,15-16,19,21-22,24-25,29,34,40,60H,2-7,10-14,17-18,20H2,(H,45,57)(H,46,55,56)/t21?,22?,24-,25-,29-,40-/m1/s1
• InChIKey: XWXOFHPWOJHPCE-VPWTWRSCSA-N
• XLogP: 3.98
• TPSA: 162.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.92
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-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-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176674132) is N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-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-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-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-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC[C@@H](N2C(=O)c3cc(N4CCN(CC5CCC(n6cc(NC(=O)c7c(N8C[C@H]9C[C@@H]8CO9)nn8cccnc78)c(C(F)F)n6)CC5)CC4)cc(F)c3[C@H]2S)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is XWXOFHPWOJHPCE-VPWTWRSCSA-N. The full InChI is InChI=1S/C40H44F3N11O5S/c41-27-16-23(15-26-31(27)40(60)54(39(26)58)29-6-7-30(55)46-37(29)56)50-12-10-49(11-13-50)17-21-2-4-22(5-3-21)53-19-28(33(47-53)34(42)43)45-38(57)32-35-44-8-1-9-52(35)48-36(32)51-18-25-14-24(51)20-59-25/h1,8-9,15-16,19,21-22,24-25,29,34,40,60H,2-7,10-14,17-18,20H2,(H,45,57)(H,46,55,56)/t21?,22?,24-,25-,29-,40-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[4-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 847.92 g/mol, XLogP of 3.98, 9 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-[(1R)-2-[(3R)-2,6-dioxopiperidin-3-yl]-7-fluoro-3-oxo-1-sulfanyl-1H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-2-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 176674132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).