1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C52H50F4N10O7 — CID 172509660

About 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 172509660) has the molecular formula C52H50F4N10O7 and a molecular weight of 1003.03 g/mol. Its IUPAC name is 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 172509660
• Molecular Formula: C52H50F4N10O7
• Molecular Weight: 1003.03 g/mol
• Exact Mass: 1002.38
• IUPAC Name: 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C1CCC(N2Cc3cc(NC(=O)CN4C5CC4CN(CC4CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6C(F)(F)F)CC4)C5)ncc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H50F4N10O7/c53-31-1-3-32(4-2-31)59-49(71)51(14-15-51)50(72)60-33-5-7-36(8-6-33)73-43-11-16-57-40-22-42(39(21-37(40)43)52(54,55)56)64-17-12-29(13-18-64)24-63-26-34-20-35(27-63)65(34)28-46(68)61-44-19-30-25-66(48(70)38(30)23-58-44)41-9-10-45(67)62-47(41)69/h1-8,11,16,19,21-23,29,34-35,41H,9-10,12-15,17-18,20,24-28H2,(H,59,71)(H,60,72)(H,58,61,68)(H,62,67,69)
• InChIKey: FFDDJQNPKMVQFC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 198.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.03
LogP ≤ 5	6.31
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-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 172509660) is 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C1CCC(N2Cc3cc(NC(=O)CN4C5CC4CN(CC4CCN(c6cc7nccc(Oc8ccc(NC(=O)C9(C(=O)Nc%10ccc(F)cc%10)CC9)cc8)c7cc6C(F)(F)F)CC4)C5)ncc3C2=O)C(=O)N1.

What is the InChIKey of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is FFDDJQNPKMVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50F4N10O7/c53-31-1-3-32(4-2-31)59-49(71)51(14-15-51)50(72)60-33-5-7-36(8-6-33)73-43-11-16-57-40-22-42(39(21-37(40)43)52(54,55)56)64-17-12-29(13-18-64)24-63-26-34-20-35(27-63)65(34)28-46(68)61-44-19-30-25-66(48(70)38(30)23-58-44)41-9-10-45(67)62-47(41)69/h1-8,11,16,19,21-23,29,34-35,41H,9-10,12-15,17-18,20,24-28H2,(H,59,71)(H,60,72)(H,58,61,68)(H,62,67,69).

What are the key properties of 1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N-[4-[7-[4-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1003.03 g/mol, XLogP of 6.31, 13 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-[[6-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-pyrrolo[3,4-c]pyridin-6-yl]amino]-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]methyl]piperidin-1-yl]-6-(trifluoromethyl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 172509660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).