6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid

C88H92F7N19O15 — CID 160916369

IUPAC6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
SMILESCN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCCC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3c2NC2CC2)C1.CN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCN)nc4)cc3c2NC2CC2)C1.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C44H44F3N9O7.C28H32F3N7O2.C15H13N3O6.CH3F/c1-55-21-25(22-55)53-39(59)30-20-51-34-17-31(44(45,46)47)28(16-29(34)38(30)52-24-10-11-24)23-9-12-33(49-18-23)40(60)48-15-4-2-3-6-26(57)19-50-32-8-5-7-27-37(32)43(63)56(42(27)62)35-13-14-36(58)54-41(35)61;1-38-14-18(15-38)37-26(39)21-13-35-24-11-22(28(29,30)31)19(10-20(24)25(21)36-17-5-6-17)16-4-7-23(34-12-16)27(40)33-9-3-2-8-32;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h5,7-9,12,16-18,20,24-25,35,50H,2-4,6,10-11,13-15,19,21-22H2,1H3,(H,48,60)(H,51,52)(H,53,59)(H,54,58,61);4,7,10-13,17-18H,2-3,5-6,8-9,14-15,32H2,1H3,(H,33,40)(H,35,36)(H,37,39);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeySRLKWBTXADBBDC-PBJKEDEQSA-N
MW1789.81 g/mol
LogP7.88
Rot. Bonds30

About 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid

6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid (PubChem CID 160916369) has the molecular formula C88H92F7N19O15 and a molecular weight of 1789.81 g/mol. Its IUPAC name is 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid.

Molecular Properties

Compound Name6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
PubChem CID160916369
Molecular FormulaC88H92F7N19O15
Molecular Weight1789.81 g/mol
Exact Mass1788.70
IUPAC Name6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
SMILESCN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCCC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3c2NC2CC2)C1.CN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCN)nc4)cc3c2NC2CC2)C1.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF
InChIInChI=1S/C44H44F3N9O7.C28H32F3N7O2.C15H13N3O6.CH3F/c1-55-21-25(22-55)53-39(59)30-20-51-34-17-31(44(45,46)47)28(16-29(34)38(30)52-24-10-11-24)23-9-12-33(49-18-23)40(60)48-15-4-2-3-6-26(57)19-50-32-8-5-7-27-37(32)43(63)56(42(27)62)35-13-14-36(58)54-41(35)61;1-38-14-18(15-38)37-26(39)21-13-35-24-11-22(28(29,30)31)19(10-20(24)25(21)36-17-5-6-17)16-4-7-23(34-12-16)27(40)33-9-3-2-8-32;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h5,7-9,12,16-18,20,24-25,35,50H,2-4,6,10-11,13-15,19,21-22H2,1H3,(H,48,60)(H,51,52)(H,53,59)(H,54,58,61);4,7,10-13,17-18H,2-3,5-6,8-9,14-15,32H2,1H3,(H,33,40)(H,35,36)(H,37,39);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);1H3/i;;;1D
InChIKeySRLKWBTXADBBDC-PBJKEDEQSA-N
XLogP7.88
TPSA470.05 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001789.81
LogP ≤ 57.88
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid with MolForge

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Related Compounds

6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-anilino-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;4-anilino-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-methyl-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
CID 159197073
4-[[1-(3-aminopropyl)piperidin-4-yl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-(cyclopropylamino)-6-[4-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propylcarbamoyl]-3-fluorophenyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-[4-(cyclopropylamino)-3-[(1-methylazetidin-3-yl)carbamoyl]-7-(trifluoromethyl)quinolin-6-yl]-2-fluorobenzoic acid;deuterio(fluoro)methane
CID 158849711
4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-fluorophenyl]-7-fluoro-N-(3-hydroxycyclobutyl)quinoline-3-carboxamide
CID 159391075
4-anilino-6-[4-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-methylphenyl]-N-methylquinoline-3-carboxamide
CID 160671525
N-cyclopropyl-7-(1,1-difluoroethyl)-6-[6-[3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]piperidin-1-yl]propoxy]-3-pyridinyl]-4-(methylamino)quinoline-3-carboxamide
CID 162615139
6-(11-aminoundecyl)-N-methyl-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carboxamide;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetic acid;6-[11-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]undecyl]-N-methyl-4-[(1-methylpiperidin-4-yl)amino]quinoline-3-carboxamide
CID 158174450
6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexanoic acid
CID 154675498
4-anilino-6-[4-[6-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanoylamino]hexanoyl]-1,3-thiazol-2-yl]-N-methylquinoline-3-carboxamide;tert-butyl N-[6-[2-[4-anilino-3-(methylcarbamoyl)quinolin-6-yl]-1,3-thiazol-4-yl]-6-oxohexyl]carbamate;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid
CID 157193118
4-(4-aminobutylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 146014469
4-anilino-6-[N-[10-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]decyl]anilino]-N-methylquinoline-3-carboxamide
CID 156579393
4-(7-aminoheptylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 139211247
4-anilino-6-[1-[9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-8-oxononanoyl]piperidin-4-yl]quinoline-3-carboxamide
CID 158373241

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?
The IUPAC name of 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid (CID 160916369) is 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid.
What is the SMILES notation for 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?
The canonical SMILES for 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid is CN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCCC(=O)CNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4)cc3c2NC2CC2)C1.CN1CC(NC(=O)c2cnc3cc(C(F)(F)F)c(-c4ccc(C(=O)NCCCCN)nc4)cc3c2NC2CC2)C1.O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.[2H]CF.
What is the InChIKey of 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?
The InChIKey is SRLKWBTXADBBDC-PBJKEDEQSA-N. The full InChI is InChI=1S/C44H44F3N9O7.C28H32F3N7O2.C15H13N3O6.CH3F/c1-55-21-25(22-55)53-39(59)30-20-51-34-17-31(44(45,46)47)28(16-29(34)38(30)52-24-10-11-24)23-9-12-33(49-18-23)40(60)48-15-4-2-3-6-26(57)19-50-32-8-5-7-27-37(32)43(63)56(42(27)62)35-13-14-36(58)54-41(35)61;1-38-14-18(15-38)37-26(39)21-13-35-24-11-22(28(29,30)31)19(10-20(24)25(21)36-17-5-6-17)16-4-7-23(34-12-16)27(40)33-9-3-2-8-32;19-10-5-4-9(13(22)17-10)18-14(23)7-2-1-3-8(12(7)15(18)24)16-6-11(20)21;1-2/h5,7-9,12,16-18,20,24-25,35,50H,2-4,6,10-11,13-15,19,21-22H2,1H3,(H,48,60)(H,51,52)(H,53,59)(H,54,58,61);4,7,10-13,17-18H,2-3,5-6,8-9,14-15,32H2,1H3,(H,33,40)(H,35,36)(H,37,39);1-3,9,16H,4-6H2,(H,20,21)(H,17,19,22);1H3/i;;;1D.
What are the key properties of 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid?
6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid has a molecular weight of 1789.81 g/mol, XLogP of 7.88, 30 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(4-aminobutylcarbamoyl)-3-pyridinyl]-4-(cyclopropylamino)-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;4-(cyclopropylamino)-6-[6-[[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-6-oxoheptyl]carbamoyl]-3-pyridinyl]-N-(1-methylazetidin-3-yl)-7-(trifluoromethyl)quinoline-3-carboxamide;deuterio(fluoro)methane;2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetic acid is sourced from PubChem (CID 160916369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).