N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide

C46H52F2N10O6 — CID 156523636

About N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide

N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide (PubChem CID 156523636) has the molecular formula C46H52F2N10O6 and a molecular weight of 878.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
• PubChem CID: 156523636
• Molecular Formula: C46H52F2N10O6
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(NC(=O)n8ccc9ccc(N%10C[C@H]%11CC%10CO%11)nc98)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H52F2N10O6/c47-40(48)39-34(50-45(63)55-15-12-28-6-10-36(51-41(28)55)56-23-31-18-30(56)25-64-31)24-57(53-39)29-7-4-26(5-8-29)22-54-16-13-46(14-17-54)19-27(20-46)21-49-33-3-1-2-32-38(33)44(62)58(43(32)61)35-9-11-37(59)52-42(35)60/h1-3,6,10,12,15,24,26-27,29-31,35,40,49H,4-5,7-9,11,13-14,16-23,25H2,(H,50,63)(H,52,59,60)/t26?,29?,30?,31-,35?/m1/s1
• InChIKey: JISVYVWVSKKAHK-CMFLEABCSA-N
• XLogP: 5.96
• TPSA: 176.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide (CID 156523636) is N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(NC(=O)n8ccc9ccc(N%10C[C@H]%11CC%10CO%11)nc98)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?

The InChIKey is JISVYVWVSKKAHK-CMFLEABCSA-N. The full InChI is InChI=1S/C46H52F2N10O6/c47-40(48)39-34(50-45(63)55-15-12-28-6-10-36(51-41(28)55)56-23-31-18-30(56)25-64-31)24-57(53-39)29-7-4-26(5-8-29)22-54-16-13-46(14-17-54)19-27(20-46)21-49-33-3-1-2-32-38(33)44(62)58(43(32)61)35-9-11-37(59)52-42(35)60/h1-3,6,10,12,15,24,26-27,29-31,35,40,49H,4-5,7-9,11,13-14,16-23,25H2,(H,50,63)(H,52,59,60)/t26?,29?,30?,31-,35?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide has a molecular weight of 878.98 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrrolo[2,3-b]pyridine-1-carboxamide is sourced from PubChem (CID 156523636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).