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

C87H85F9N20O13 — CID 158720432

About 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (PubChem CID 158720432) has the molecular formula C87H85F9N20O13 and a molecular weight of 1790.75 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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane
• PubChem CID: 158720432
• Molecular Formula: C87H85F9N20O13
• Molecular Weight: 1790.75 g/mol
• Exact Mass: 1789.65
• IUPAC Name: 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)cc12.[2H]CF
• InChI: InChI=1S/C43H40F4N10O6.C22H17F4N3O3.C21H25N7O4.CH3F/c1-21(51-31-7-5-6-25-36(31)42(63)57(41(25)62)34-12-13-35(58)53-40(34)61)33-20-56(55-54-33)15-4-3-14-49-38(59)24-11-8-22(16-30(24)44)26-17-27-32(18-29(26)43(45,46)47)50-19-28(37(27)48-2)39(60)52-23-9-10-23;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;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/h5-8,11,16-21,23,34,51H,3-4,9-10,12-15H2,1-2H3,(H,48,50)(H,49,59)(H,52,60)(H,53,58,61);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);4-6,11-12,16,23H,2-3,7-10,22H2,1H3,(H,24,29,30);1H3/i;;;1D
• InChIKey: IJVRIDXIWZEQKN-PBJKEDEQSA-N
• XLogP: 11.24
• TPSA: 453.04 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1790.75
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane (CID 158720432) is 4-[1-[1-(4-aminobutyl)triazol-4-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)O)c(F)c3)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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane?

The InChIKey is IJVRIDXIWZEQKN-PBJKEDEQSA-N. The full InChI is InChI=1S/C43H40F4N10O6.C22H17F4N3O3.C21H25N7O4.CH3F/c1-21(51-31-7-5-6-25-36(31)42(63)57(41(25)62)34-12-13-35(58)53-40(34)61)33-20-56(55-54-33)15-4-3-14-49-38(59)24-11-8-22(16-30(24)44)26-17-27-32(18-29(26)43(45,46)47)50-19-28(37(27)48-2)39(60)52-23-9-10-23;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;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/h5-8,11,16-21,23,34,51H,3-4,9-10,12-15H2,1-2H3,(H,48,50)(H,49,59)(H,52,60)(H,53,58,61);2,5-9,11H,3-4H2,1H3,(H,27,28)(H,29,30)(H,31,32);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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane has a molecular weight of 1790.75 g/mol, XLogP of 11.24, 27 rotatable bonds, 11 hydrogen bond donors, and 25 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;4-[3-(cyclopropylcarbamoyl)-4-(methylamino)-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;N-cyclopropyl-6-[4-[4-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-1-yl]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 158720432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).