N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide

C44H51F2N11O6 — CID 156523766

About N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide (PubChem CID 156523766) has the molecular formula C44H51F2N11O6 and a molecular weight of 867.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide
• PubChem CID: 156523766
• Molecular Formula: C44H51F2N11O6
• Molecular Weight: 867.96 g/mol
• Exact Mass: 867.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4cc5c(nc34)N3CCOCC3CC5)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C44H51F2N11O6/c1-53(27-13-8-26(9-14-27)48-32-4-2-3-30-36(32)44(62)57(43(30)61)34-15-16-35(58)50-42(34)60)20-24-5-10-28(11-6-24)55-22-33(37(52-55)38(45)46)49-41(59)31-19-47-56-21-25-7-12-29-23-63-18-17-54(29)39(25)51-40(31)56/h2-4,19,21-22,24,26-29,34,38,48H,5-18,20,23H2,1H3,(H,49,59)(H,50,58,60)
• InChIKey: AOSHHDXVXSEMLU-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 188.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.96
LogP ≤ 5	4.75
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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide (CID 156523766) is N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cc5c(nc34)N3CCOCC3CC5)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide?

The InChIKey is AOSHHDXVXSEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F2N11O6/c1-53(27-13-8-26(9-14-27)48-32-4-2-3-30-36(32)44(62)57(43(30)61)34-15-16-35(58)50-42(34)60)20-24-5-10-28(11-6-24)55-22-33(37(52-55)38(45)46)49-41(59)31-19-47-56-21-25-7-12-29-23-63-18-17-54(29)39(25)51-40(31)56/h2-4,19,21-22,24,26-29,34,38,48H,5-18,20,23H2,1H3,(H,49,59)(H,50,58,60).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide has a molecular weight of 867.96 g/mol, XLogP of 4.75, 10 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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-oxa-2,12,13,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,13,15-tetraene-15-carboxamide is sourced from PubChem (CID 156523766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).