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

C52H54F3N9O7 — CID 172509943

About 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]ethyl]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]ethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509943) has the molecular formula C52H54F3N9O7 and a molecular weight of 974.05 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]ethyl]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]ethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509943
• Molecular Formula: C52H54F3N9O7
• Molecular Weight: 974.05 g/mol
• Exact Mass: 973.41
• IUPAC Name: 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]ethyl]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(CCNc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)C(F)(F)C1
• InChI: InChI=1S/C52H54F3N9O7/c1-70-45-27-38-41(56-19-15-44(38)71-36-11-9-35(10-12-36)59-50(69)51(17-18-51)49(68)58-34-7-5-33(53)6-8-34)28-43(45)63-21-16-32(52(54,55)31-63)29-62-25-23-61(24-26-62)22-20-57-40-4-2-3-37-39(40)30-64(48(37)67)42-13-14-46(65)60-47(42)66/h2-12,15,19,27-28,32,42,57H,13-14,16-18,20-26,29-31H2,1H3,(H,58,68)(H,59,69)(H,60,65,66)/t32?,42-/m0/s1
• InChIKey: VHEZKMWUKYESQW-BGUOZTDRSA-N
• XLogP: 6.48
• TPSA: 177.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.05
LogP ≤ 5	6.48
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]ethyl]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]ethyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509943) is 1-N-[4-[7-[4-[[4-[2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]ethyl]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]ethyl]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]ethyl]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(CCNc3cccc4c3CN([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]ethyl]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 VHEZKMWUKYESQW-BGUOZTDRSA-N. The full InChI is InChI=1S/C52H54F3N9O7/c1-70-45-27-38-41(56-19-15-44(38)71-36-11-9-35(10-12-36)59-50(69)51(17-18-51)49(68)58-34-7-5-33(53)6-8-34)28-43(45)63-21-16-32(52(54,55)31-63)29-62-25-23-61(24-26-62)22-20-57-40-4-2-3-37-39(40)30-64(48(37)67)42-13-14-46(65)60-47(42)66/h2-12,15,19,27-28,32,42,57H,13-14,16-18,20-26,29-31H2,1H3,(H,58,68)(H,59,69)(H,60,65,66)/t32?,42-/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]ethyl]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]ethyl]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 974.05 g/mol, XLogP of 6.48, 15 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]ethyl]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 172509943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).