1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C52H52F3N9O8 — CID 172510132

About 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172510132) has the molecular formula C52H52F3N9O8 and a molecular weight of 988.04 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172510132
• Molecular Formula: C52H52F3N9O8
• Molecular Weight: 988.04 g/mol
• Exact Mass: 987.39
• IUPAC Name: 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-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(CN2CCN(CC(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)C1
• InChI: InChI=1S/C52H52F3N9O8/c1-71-44-25-37-40(56-19-15-43(37)72-35-11-9-34(10-12-35)58-50(70)51(17-18-51)49(69)57-33-7-5-32(53)6-8-33)26-42(44)63-20-16-31(52(54,55)30-63)27-61-21-23-62(24-22-61)29-46(66)59-39-4-2-3-36-38(39)28-64(48(36)68)41-13-14-45(65)60-47(41)67/h2-12,15,19,25-26,31,41H,13-14,16-18,20-24,27-30H2,1H3,(H,57,69)(H,58,70)(H,59,66)(H,60,65,67)/t31?,41-/m0/s1
• InChIKey: MPUOZQVUFUPDKK-DQNNLVPVSA-N
• XLogP: 6.01
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.04
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172510132) is 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-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-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-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(CN2CCN(CC(=O)Nc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)C1.

What is the InChIKey of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is MPUOZQVUFUPDKK-DQNNLVPVSA-N. The full InChI is InChI=1S/C52H52F3N9O8/c1-71-44-25-37-40(56-19-15-43(37)72-35-11-9-34(10-12-35)58-50(70)51(17-18-51)49(69)57-33-7-5-32(53)6-8-33)26-42(44)63-20-16-31(52(54,55)30-63)27-61-21-23-62(24-22-61)29-46(66)59-39-4-2-3-36-38(39)28-64(48(36)68)41-13-14-45(65)60-47(41)67/h2-12,15,19,25-26,31,41H,13-14,16-18,20-24,27-30H2,1H3,(H,57,69)(H,58,70)(H,59,66)(H,60,65,67)/t31?,41-/m0/s1.

What are the key properties of 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 988.04 g/mol, XLogP of 6.01, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172510132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).