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

C46H29Cl3F6N8O4 — CID 158622507

IUPAC2-[(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
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.FC(F)(F)c1ccn[nH]1
InChIInChI=1S/C23H14ClF3N4O2.C19H12Cl2N2O2.C4H3F3N2/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;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21;5-4(6,7)3-1-2-8-9-3/h2-12H,1H3;2-10H,1H3;1-2H,(H,8,9)/t12-;10-;/m00./s1
InChIKeyHYEILCDCDMWSRS-BBLGEKMZSA-N
MW978.14 g/mol
LogP11.78
Rot. Bonds5

About 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

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 (PubChem CID 158622507) has the molecular formula C46H29Cl3F6N8O4 and a molecular weight of 978.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158622507
Molecular FormulaC46H29Cl3F6N8O4
Molecular Weight978.14 g/mol
Exact Mass976.13
IUPAC Name2-[(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
SMILESC[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.FC(F)(F)c1ccn[nH]1
InChIInChI=1S/C23H14ClF3N4O2.C19H12Cl2N2O2.C4H3F3N2/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;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21;5-4(6,7)3-1-2-8-9-3/h2-12H,1H3;2-10H,1H3;1-2H,(H,8,9)/t12-;10-;/m00./s1
InChIKeyHYEILCDCDMWSRS-BBLGEKMZSA-N
XLogP11.78
TPSA147.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.14
LogP ≤ 511.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 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
2-[1-[8-Chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
CID 76599366
9-(6-amino-3-pyridinyl)-1-(4-fluoro-2-methylphenyl)benzo[h][1,6]naphthyridin-2-one;9-(6-amino-3-pyridinyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-(4-fluoro-2-methylphenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-(2-methyl-1,3-dihydroisoindol-5-yl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 157784741
(7-chloro-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5,6-difluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-fluoro-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(6-fluoro-1-propan-2-ylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1-propan-2-ylindazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2H-pyrazolo[3,4-b]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrazolo[4,3-c]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157805183
9-(6-amino-3-pyridinyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one;1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-(2-methyl-1,3-dihydroisoindol-5-yl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 159444079
(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
2-[6-[2-[(2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-1H-imidazol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167222347
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167555797
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167555798
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167602926
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167691690
2-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1H-indazol-3-yl]isoindole-1,3-dione
CID 167702991

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.C[C@@H](c1cc2cccc(Cl)c2nc1Cl)N1C(=O)c2ccccc2C1=O.FC(F)(F)c1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is HYEILCDCDMWSRS-BBLGEKMZSA-N. The full InChI is InChI=1S/C23H14ClF3N4O2.C19H12Cl2N2O2.C4H3F3N2/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;1-10(23-18(24)12-6-2-3-7-13(12)19(23)25)14-9-11-5-4-8-15(20)16(11)22-17(14)21;5-4(6,7)3-1-2-8-9-3/h2-12H,1H3;2-10H,1H3;1-2H,(H,8,9)/t12-;10-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 978.14 g/mol, XLogP of 11.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158622507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).