N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

C42H43F4N7O5 — CID 150707886

About N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide

N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 150707886) has the molecular formula C42H43F4N7O5 and a molecular weight of 801.84 g/mol. Its IUPAC name is N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
• PubChem CID: 150707886
• Molecular Formula: C42H43F4N7O5
• Molecular Weight: 801.84 g/mol
• Exact Mass: 801.33
• IUPAC Name: N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
• SMILES: CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4nccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12
• InChI: InChI=1S/C42H43F4N7O5/c1-47-37-28-19-27(31(42(44,45)46)20-34(28)50-21-29(37)39(56)51-24-10-11-24)23-9-12-26(32(43)18-23)38(55)49-16-7-5-3-2-4-6-8-33-30-22-53(41(58)25(30)15-17-48-33)35-13-14-36(54)52-40(35)57/h9,12,15,17-21,24,35H,2-8,10-11,13-14,16,22H2,1H3,(H,47,50)(H,49,55)(H,51,56)(H,52,54,57)
• InChIKey: JNGDDXLQQIGFEV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 162.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.84
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The IUPAC name of N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide (CID 150707886) is N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide.

What is the SMILES notation for N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The canonical SMILES for N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCCCCCc4nccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.

What is the InChIKey of N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

The InChIKey is JNGDDXLQQIGFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F4N7O5/c1-47-37-28-19-27(31(42(44,45)46)20-34(28)50-21-29(37)39(56)51-24-10-11-24)23-9-12-26(32(43)18-23)38(55)49-16-7-5-3-2-4-6-8-33-30-22-53(41(58)25(30)15-17-48-33)35-13-14-36(54)52-40(35)57/h9,12,15,17-21,24,35H,2-8,10-11,13-14,16,22H2,1H3,(H,47,50)(H,49,55)(H,51,56)(H,52,54,57).

What are the key properties of N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide?

N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 801.84 g/mol, XLogP of 6.46, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-6-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]octylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 150707886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).