5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C53H58F3N7O9 — CID 175099300

IUPAC5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C(=O)CN5CCC6(CC5)CC(C#Cc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C51H57N7O7.C2HF3O2/c1-31-5-11-40-42(57(31)48(62)34-9-10-34)14-13-38(46(40)65-37-3-2-4-37)35-28-52-56(29-35)36-17-21-55(22-18-36)45(60)30-54-23-19-51(20-24-54)26-33(27-51)7-6-32-8-12-39-41(25-32)50(64)58(49(39)63)43-15-16-44(59)53-47(43)61;3-2(4,5)1(6)7/h8,12-14,25,28-29,31,33-34,36-37,43H,2-5,9-11,15-24,26-27,30H2,1H3,(H,53,59,61);(H,6,7)/t31-,43?;/m0./s1
InChIKeyYETJRZOPBPHZSZ-DTZDFASDSA-N
MW994.08 g/mol
LogP6.30
Rot. Bonds8

About 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid

5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 175099300) has the molecular formula C53H58F3N7O9 and a molecular weight of 994.08 g/mol. Its IUPAC name is 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID175099300
Molecular FormulaC53H58F3N7O9
Molecular Weight994.08 g/mol
Exact Mass993.42
IUPAC Name5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C(=O)CN5CCC6(CC5)CC(C#Cc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C51H57N7O7.C2HF3O2/c1-31-5-11-40-42(57(31)48(62)34-9-10-34)14-13-38(46(40)65-37-3-2-4-37)35-28-52-56(29-35)36-17-21-55(22-18-36)45(60)30-54-23-19-51(20-24-54)26-33(27-51)7-6-32-8-12-39-41(25-32)50(64)58(49(39)63)43-15-16-44(59)53-47(43)61;3-2(4,5)1(6)7/h8,12-14,25,28-29,31,33-34,36-37,43H,2-5,9-11,15-24,26-27,30H2,1H3,(H,53,59,61);(H,6,7)/t31-,43?;/m0./s1
InChIKeyYETJRZOPBPHZSZ-DTZDFASDSA-N
XLogP6.30
TPSA191.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.08
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[3-[[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]methyl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175102892
[(2S)-5-cyclobutyloxy-2-methyl-6-[1-(1-piperidin-4-ylpiperidin-4-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635156
tert-butyl 2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]-7-azaspiro[3.5]nonan-7-yl]acetate
CID 155677762
[(2S)-6-[1-[1-[(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]piperidin-4-yl]pyrazol-4-yl]-5-cyclobutyloxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 156635145
[(2S)-5-cyclobutyloxy-2-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 118075626
1-[5-cyclopentyloxy-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123768060
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175986991
cyclopropyl-[5-(3,5-difluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 118306163
2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetic acid
CID 156635128
1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118306073
tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate
CID 155677835
2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-piperidin-1-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
CID 166993567

Frequently Asked Questions

What is the IUPAC name of 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 175099300) is 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is C[C@H]1CCc2c(ccc(-c3cnn(C4CCN(C(=O)CN5CCC6(CC5)CC(C#Cc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)CC4)c3)c2OC2CCC2)N1C(=O)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is YETJRZOPBPHZSZ-DTZDFASDSA-N. The full InChI is InChI=1S/C51H57N7O7.C2HF3O2/c1-31-5-11-40-42(57(31)48(62)34-9-10-34)14-13-38(46(40)65-37-3-2-4-37)35-28-52-56(29-35)36-17-21-55(22-18-36)45(60)30-54-23-19-51(20-24-54)26-33(27-51)7-6-32-8-12-39-41(25-32)50(64)58(49(39)63)43-15-16-44(59)53-47(43)61;3-2(4,5)1(6)7/h8,12-14,25,28-29,31,33-34,36-37,43H,2-5,9-11,15-24,26-27,30H2,1H3,(H,53,59,61);(H,6,7)/t31-,43?;/m0./s1.
What are the key properties of 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 994.08 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[7-[2-[4-[4-[(2S)-5-cyclobutyloxy-1-(cyclopropanecarbonyl)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]ethynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175099300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).