(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

C38H26Cl2F6N8O2 — CID 161185097

IUPAC(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C23H14ClF3N4O2.C15H12ClF3N4/c1-12(31-21(32)14-6-2-3-7-15(14)22(31)33)16-11-13-5-4-8-17(24)19(13)28-20(16)30-10-9-18(29-30)23(25,26)27;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19/h2-12H,1H3;2-8H,20H2,1H3/t12-;8-/m00/s1
InChIKeyUSZCXILIJGLNRH-KEUUFYAISA-N
MW811.57 g/mol
LogP9.56
Rot. Bonds5

About (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 161185097) has the molecular formula C38H26Cl2F6N8O2 and a molecular weight of 811.57 g/mol. Its IUPAC name is (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID161185097
Molecular FormulaC38H26Cl2F6N8O2
Molecular Weight811.57 g/mol
Exact Mass810.15
IUPAC Name(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C23H14ClF3N4O2.C15H12ClF3N4/c1-12(31-21(32)14-6-2-3-7-15(14)22(31)33)16-11-13-5-4-8-17(24)19(13)28-20(16)30-10-9-18(29-30)23(25,26)27;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19/h2-12H,1H3;2-8H,20H2,1H3/t12-;8-/m00/s1
InChIKeyUSZCXILIJGLNRH-KEUUFYAISA-N
XLogP9.56
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.57
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-((S)-1-(8-chloro-2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)quinolin-3-yl)ethyl)isoindoline-1,3-dione
CID 57707934
5-chloro-2-[2-[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-N-[(2-chloroquinolin-3-yl)methyl]-3-methylbenzamide
CID 58047876
2-[1-[8-Chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599366
1-[2-[2-[[1-(5-Chloro-2-pyridinyl)indazol-6-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334472
2-[(1S)-1-[8-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 145483369
2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione;2-[(1S)-1-(2,8-dichloroquinolin-3-yl)ethyl]isoindole-1,3-dione;5-(trifluoromethyl)-1H-pyrazole
CID 158622507
2-chloro-4-[3-(trifluoromethyl)pyrazol-1-yl]quinoline;N-methyl-4-[[4-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-2-yl]amino]benzamide
CID 160979449
N-(5-chloro-6-pyrazol-1-yl-3-pyridinyl)-1-(3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-9-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 169724040
3-(2-Chloro-5-fluorophenyl)-4-[[5-fluoro-1-methyl-7-(trifluoromethyl)indazol-3-yl]amino]-6-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-2,3-dihydroisoindol-1-one
CID 176619452
6-(2-Chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
CID 177201155
6-(2-Chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
CID 177201223
6-(2-Chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one
CID 177201228

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 161185097) is (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is C[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@H](N)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is USZCXILIJGLNRH-KEUUFYAISA-N. The full InChI is InChI=1S/C23H14ClF3N4O2.C15H12ClF3N4/c1-12(31-21(32)14-6-2-3-7-15(14)22(31)33)16-11-13-5-4-8-17(24)19(13)28-20(16)30-10-9-18(29-30)23(25,26)27;1-8(20)10-7-9-3-2-4-11(16)13(9)21-14(10)23-6-5-12(22-23)15(17,18)19/h2-12H,1H3;2-8H,20H2,1H3/t12-;8-/m00/s1.
What are the key properties of (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?
(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 811.57 g/mol, XLogP of 9.56, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161185097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).