3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane

C84H91F9N14O11 — CID 158514943

About 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane

3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane (PubChem CID 158514943) has the molecular formula C84H91F9N14O11 and a molecular weight of 1644.73 g/mol. Its IUPAC name is 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane.

Molecular Properties

• Compound Name: 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
• PubChem CID: 158514943
• Molecular Formula: C84H91F9N14O11
• Molecular Weight: 1644.73 g/mol
• Exact Mass: 1643.69
• IUPAC Name: 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane
• SMILES: C.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc12.NCCCCCCCc1ccc2c(n1)CN(C1CCC(=O)NC1=O)C2=O.[2H]CF
• InChI: InChI=1S/C41H41F4N7O5.C22H17F4N3O3.C19H26N4O3.CH3F.CH4/c1-46-36-28-18-27(31(42)19-32(28)48-20-29(36)38(55)50-24-9-10-24)22-8-12-25(30(17-22)41(43,44)45)37(54)47-16-6-4-2-3-5-7-23-11-13-26-33(49-23)21-52(40(26)57)34-14-15-35(53)51-39(34)56;1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11;20-11-5-3-1-2-4-6-13-7-8-14-15(21-13)12-23(19(14)26)16-9-10-17(24)22-18(16)25;1-2;/h8,11-13,17-20,24,34H,2-7,9-10,14-16,21H2,1H3,(H,46,48)(H,47,54)(H,50,55)(H,51,53,56);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);7-8,16H,1-6,9-12,20H2,(H,22,24,25);1H3;1H4/i;;;1D
• InChIKey: HLMZDBYYSISOQI-JLMMQWLNSA-N
• XLogP: 13.28
• TPSA: 359.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.73
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?

The IUPAC name of 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane (CID 158514943) is 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane.

What is the SMILES notation for 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?

The canonical SMILES for 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane is C.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(F)c(-c3ccc(C(=O)NCCCCCCCc4ccc5c(n4)CN(C4CCC(=O)NC4=O)C5=O)c(C(F)(F)F)c3)cc12.NCCCCCCCc1ccc2c(n1)CN(C1CCC(=O)NC1=O)C2=O.[2H]CF.

What is the InChIKey of 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?

The InChIKey is HLMZDBYYSISOQI-JLMMQWLNSA-N. The full InChI is InChI=1S/C41H41F4N7O5.C22H17F4N3O3.C19H26N4O3.CH3F.CH4/c1-46-36-28-18-27(31(42)19-32(28)48-20-29(36)38(55)50-24-9-10-24)22-8-12-25(30(17-22)41(43,44)45)37(54)47-16-6-4-2-3-5-7-23-11-13-26-33(49-23)21-52(40(26)57)34-14-15-35(53)51-39(34)56;1-27-19-14-7-13(10-2-5-12(21(31)32)17(23)6-10)16(22(24,25)26)8-18(14)28-9-15(19)20(30)29-11-3-4-11;20-11-5-3-1-2-4-6-13-7-8-14-15(21-13)12-23(19(14)26)16-9-10-17(24)22-18(16)25;1-2;/h8,11-13,17-20,24,34H,2-7,9-10,14-16,21H2,1H3,(H,46,48)(H,47,54)(H,50,55)(H,51,53,56);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);7-8,16H,1-6,9-12,20H2,(H,22,24,25);1H3;1H4/i;;;1D;.

What are the key properties of 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane?

3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane has a molecular weight of 1644.73 g/mol, XLogP of 13.28, 27 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(7-aminoheptyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[7-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]heptylcarbamoyl]-3-(trifluoromethyl)phenyl]-7-fluoro-4-(methylamino)quinoline-3-carboxamide;deuterio(fluoro)methane;methane is sourced from PubChem (CID 158514943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).