4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane

C85H85F7N22O13 — CID 158021297

About 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane

4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (PubChem CID 158021297) has the molecular formula C85H85F7N22O13 and a molecular weight of 1756.75 g/mol. Its IUPAC name is 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane.

Molecular Properties

• Compound Name: 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
• PubChem CID: 158021297
• Molecular Formula: C85H85F7N22O13
• Molecular Weight: 1756.75 g/mol
• Exact Mass: 1755.66
• IUPAC Name: 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
• SMILES: CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cn(CCCCN)nn1.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C(C)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)nc3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12.[2H]CF
• InChI: InChI=1S/C42H40F3N11O6.C21H17F3N4O3.C21H25N7O4.CH3F/c1-21(50-29-7-5-6-24-35(29)41(62)56(40(24)61)33-12-13-34(57)52-39(33)60)32-20-55(54-53-32)15-4-3-14-47-38(59)30-11-8-22(18-48-30)25-16-26-31(17-28(25)42(43,44)45)49-19-27(36(26)46-2)37(58)51-23-9-10-23;1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11;1-12(15-11-27(26-25-15)10-3-2-9-22)23-14-6-4-5-13-18(14)21(32)28(20(13)31)16-7-8-17(29)24-19(16)30;1-2/h5-8,11,16-21,23,33,50H,3-4,9-10,12-15H2,1-2H3,(H,46,49)(H,47,59)(H,51,58)(H,52,57,60);2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31);4-6,11-12,16,23H,2-3,7-10,22H2,1H3,(H,24,29,30);1H3/i;;;1D
• InChIKey: FGCATUPSTGPTQJ-PBJKEDEQSA-N
• XLogP: 9.75
• TPSA: 478.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1756.75
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The IUPAC name of 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (CID 158021297) is 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane.

What is the SMILES notation for 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The canonical SMILES for 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane is CC(Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)c1cn(CCCCN)nn1.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCn4cc(C(C)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)nc3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)nc3)cc12.[2H]CF.

What is the InChIKey of 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The InChIKey is FGCATUPSTGPTQJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C42H40F3N11O6.C21H17F3N4O3.C21H25N7O4.CH3F/c1-21(50-29-7-5-6-24-35(29)41(62)56(40(24)61)33-12-13-34(57)52-39(33)60)32-20-55(54-53-32)15-4-3-14-47-38(59)30-11-8-22(18-48-30)25-16-26-31(17-28(25)42(43,44)45)49-19-27(36(26)46-2)37(58)51-23-9-10-23;1-25-18-13-6-12(10-2-5-16(20(30)31)26-8-10)15(21(22,23)24)7-17(13)27-9-14(18)19(29)28-11-3-4-11;1-12(15-11-27(26-25-15)10-3-2-9-22)23-14-6-4-5-13-18(14)21(32)28(20(13)31)16-7-8-17(29)24-19(16)30;1-2/h5-8,11,16-21,23,33,50H,3-4,9-10,12-15H2,1-2H3,(H,46,49)(H,47,59)(H,51,58)(H,52,57,60);2,5-9,11H,3-4H2,1H3,(H,25,27)(H,28,29)(H,30,31);4-6,11-12,16,23H,2-3,7-10,22H2,1H3,(H,24,29,30);1H3/i;;;1D.

What are the key properties of 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane has a molecular weight of 1756.75 g/mol, XLogP of 9.75, 27 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]pyridine-2-carboxylic acid;N-cyclopropyl-6-[6-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-pyridinyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 158021297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).