6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid

C85H87F9N14O13 — CID 159578967

IUPAC6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.O=C(O)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C42H41F4N7O6.C26H27F4N5O2.C16H16N2O5.CH3F/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58;1-32-23-18-11-17(14-4-7-16(21(27)10-14)24(36)33-9-3-2-8-31)20(26(28,29)30)12-22(18)34-13-19(23)25(37)35-15-5-6-15;19-13-6-5-12(15(22)17-13)18-8-11-9(4-7-14(20)21)2-1-3-10(11)16(18)23;1-2/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58);4,7,10-13,15H,2-3,5-6,8-9,31H2,1H3,(H,32,34)(H,33,36)(H,35,37);1-3,12H,4-8H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeyMITNEVBJAYQIFA-PBJKEDEQSA-N
MW1684.70 g/mol
LogP10.53
Rot. Bonds27

About 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid

6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid (PubChem CID 159578967) has the molecular formula C85H87F9N14O13 and a molecular weight of 1684.70 g/mol. Its IUPAC name is 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid.

Molecular Properties

Compound Name6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid
PubChem CID159578967
Molecular FormulaC85H87F9N14O13
Molecular Weight1684.70 g/mol
Exact Mass1683.65
IUPAC Name6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid
SMILESCNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.O=C(O)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C42H41F4N7O6.C26H27F4N5O2.C16H16N2O5.CH3F/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58;1-32-23-18-11-17(14-4-7-16(21(27)10-14)24(36)33-9-3-2-8-31)20(26(28,29)30)12-22(18)34-13-19(23)25(37)35-15-5-6-15;19-13-6-5-12(15(22)17-13)18-8-11-9(4-7-14(20)21)2-1-3-10(11)16(18)23;1-2/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58);4,7,10-13,15H,2-3,5-6,8-9,31H2,1H3,(H,32,34)(H,33,36)(H,35,37);1-3,12H,4-8H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeyMITNEVBJAYQIFA-PBJKEDEQSA-N
XLogP10.53
TPSA391.62 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001684.70
LogP ≤ 510.53
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid with MolForge

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Related Compounds

US11116760, Example 112
CID 146614401
US11116760, Example 464
CID 146614534
US11116760, Example 192
CID 146614696
US11116760, Example 469
CID 146614795
US11116760, Example 483
CID 146615302
2-[2-[3-[4-[4-(9-Isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]ethoxy]ethyl 2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetate
CID 138542915
2-(2,6-Dioxopiperidin-3-yl)-4-[[3-[4-[4-[4-(9-isoquinolin-7-yl-2-oxobenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3,3-dimethyl-4-oxobutoxy]-3-methylpentyl]amino]isoindole-1,3-dione
CID 138553290
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
CID 146567112
2-[[2,6-Difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
CID 146567119
(2S)-2-[[2,6-difluoro-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
CID 146614697
(2S)-2-[[4-[[(2R)-4-[5-[(2S)-2-carboxy-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]ethyl]-8-[1-methyl-2-oxo-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]quinolin-2-yl]-1,1,1-trifluorobutan-2-yl]amino]-2,6-difluorobenzoyl]amino]-3-[8-(6-fluoro-1,2-dimethyl-4-oxoquinolin-3-yl)quinolin-5-yl]propanoic acid
CID 146615040
N-cyclopropyl-6-[4-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetyl]amino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide
CID 147107138

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid?
The IUPAC name of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid (CID 159578967) is 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid.
What is the SMILES notation for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid?
The canonical SMILES for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid is CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCN)c(F)c3)cc12.CNc1c(C(=O)NC2CC2)cnc2cc(C(F)(F)F)c(-c3ccc(C(=O)NCCCCNC(=O)CCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(F)c3)cc12.O=C(O)CCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid?
The InChIKey is MITNEVBJAYQIFA-PBJKEDEQSA-N. The full InChI is InChI=1S/C42H41F4N7O6.C26H27F4N5O2.C16H16N2O5.CH3F/c1-47-37-28-18-27(31(42(44,45)46)19-33(28)50-20-29(37)39(57)51-24-9-10-24)23-7-11-26(32(43)17-23)38(56)49-16-3-2-15-48-35(54)13-8-22-5-4-6-25-30(22)21-53(41(25)59)34-12-14-36(55)52-40(34)58;1-32-23-18-11-17(14-4-7-16(21(27)10-14)24(36)33-9-3-2-8-31)20(26(28,29)30)12-22(18)34-13-19(23)25(37)35-15-5-6-15;19-13-6-5-12(15(22)17-13)18-8-11-9(4-7-14(20)21)2-1-3-10(11)16(18)23;1-2/h4-7,11,17-20,24,34H,2-3,8-10,12-16,21H2,1H3,(H,47,50)(H,48,54)(H,49,56)(H,51,57)(H,52,55,58);4,7,10-13,15H,2-3,5-6,8-9,31H2,1H3,(H,32,34)(H,33,36)(H,35,37);1-3,12H,4-8H2,(H,20,21)(H,17,19,22);1H3/i;;;1D.
What are the key properties of 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid?
6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid has a molecular weight of 1684.70 g/mol, XLogP of 10.53, 27 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminobutylcarbamoyl)-3-fluorophenyl]-N-cyclopropyl-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;N-cyclopropyl-6-[4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoylamino]butylcarbamoyl]-3-fluorophenyl]-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanoic acid is sourced from PubChem (CID 159578967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).