1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C51H47FN10O8 — CID 172509617

About 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509617) has the molecular formula C51H47FN10O8 and a molecular weight of 947.00 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509617
• Molecular Formula: C51H47FN10O8
• Molecular Weight: 947.00 g/mol
• Exact Mass: 946.36
• IUPAC Name: 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(Cc2cnc(CCNc3nccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1
• InChI: InChI=1S/C51H47FN10O8/c1-69-42-25-37-38(53-21-14-41(37)70-35-8-6-32(7-9-35)59-50(68)51(17-18-51)49(67)58-31-4-2-30(52)3-5-31)26-40(42)61-22-15-29(16-23-61)24-34-28-56-33(27-57-34)12-19-54-45-44-36(13-20-55-45)47(65)62(48(44)66)39-10-11-43(63)60-46(39)64/h2-9,13-14,20-21,25-29,39H,10-12,15-19,22-24H2,1H3,(H,54,55)(H,58,67)(H,59,68)(H,60,63,64)
• InChIKey: FPQKQHGIBLIQGM-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 227.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.00
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509617) is 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1N1CCC(Cc2cnc(CCNc3nccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn2)CC1.

What is the InChIKey of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is FPQKQHGIBLIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47FN10O8/c1-69-42-25-37-38(53-21-14-41(37)70-35-8-6-32(7-9-35)59-50(68)51(17-18-51)49(67)58-31-4-2-30(52)3-5-31)26-40(42)61-22-15-29(16-23-61)24-34-28-56-33(27-57-34)12-19-54-45-44-36(13-20-55-45)47(65)62(48(44)66)39-10-11-43(63)60-46(39)64/h2-9,13-14,20-21,25-29,39H,10-12,15-19,22-24H2,1H3,(H,54,55)(H,58,67)(H,59,68)(H,60,63,64).

What are the key properties of 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 947.00 g/mol, XLogP of 6.23, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxopyrrolo[3,4-c]pyridin-4-yl]amino]ethyl]pyrazin-2-yl]methyl]piperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).