3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide

C42H49F2N11O6 — CID 156523611

About 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide

3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide (PubChem CID 156523611) has the molecular formula C42H49F2N11O6 and a molecular weight of 841.92 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide
• PubChem CID: 156523611
• Molecular Formula: C42H49F2N11O6
• Molecular Weight: 841.92 g/mol
• Exact Mass: 841.38
• IUPAC Name: 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide
• SMILES: CN(CC1CCC(n2cc(C(=O)Nc3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C42H49F2N11O6/c1-51(26-11-7-25(8-12-26)46-30-4-2-3-28-35(30)42(60)55(41(28)59)32-13-14-34(56)49-40(32)58)22-24-5-9-27(10-6-24)54-23-29(36(50-54)37(43)44)39(57)47-31-21-45-53-16-15-33(48-38(31)53)52-17-19-61-20-18-52/h2-4,15-16,21,23-27,32,37,46H,5-14,17-20,22H2,1H3,(H,47,57)(H,49,56,58)
• InChIKey: XYTHSRAPCOCTIL-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 188.40 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	841.92
LogP ≤ 5	4.44
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 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide?

The IUPAC name of 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide (CID 156523611) is 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide?

The canonical SMILES for 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide is CN(CC1CCC(n2cc(C(=O)Nc3cnn4ccc(N5CCOCC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide?

The InChIKey is XYTHSRAPCOCTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2N11O6/c1-51(26-11-7-25(8-12-26)46-30-4-2-3-28-35(30)42(60)55(41(28)59)32-13-14-34(56)49-40(32)58)22-24-5-9-27(10-6-24)54-23-29(36(50-54)37(43)44)39(57)47-31-21-45-53-16-15-33(48-38(31)53)52-17-19-61-20-18-52/h2-4,15-16,21,23-27,32,37,46H,5-14,17-20,22H2,1H3,(H,47,57)(H,49,56,58).

What are the key properties of 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide?

3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 841.92 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]-N-(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 156523611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).