8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene

C131H147F4N17O4 — CID 165087626

IUPAC8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene
SMILESCC(C)(C)c1cccc(Oc2ccccc2)c1.CCC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.CN(C)C(=O)C1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.CNC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.C[C@H]1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)c(C(F)F)n1.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C#N
InChIInChI=1S/C21H21FN2O.C20H20FN3O.C20H27N3O.C18H19F2N3.C18H18N4.C18H24N2.C16H18O/c1-5-19(25)17-9-7-14(11-23-17)18-10-13-6-8-16(22)20(21(2,3)4)15(13)12-24-18;1-20(2,3)18-14-11-24-17(9-12(14)5-7-15(18)21)13-6-8-16(23-10-13)19(25)22-4;1-20(2,3)17-8-6-7-14-11-18(21-12-16(14)17)23-10-9-15(13-23)19(24)22(4)5;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-23(4)22-16(13)17(19)20;1-18(2,3)15-7-5-6-12-8-16(20-10-13(12)15)14-11-21-22(4)17(14)9-19;1-13-8-9-20(12-13)17-10-14-6-5-7-16(18(2,3)4)15(14)11-19-17;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14/h6-12H,5H2,1-4H3;5-11H,1-4H3,(H,22,25);6-8,11-12,15H,9-10,13H2,1-5H3;5-10,17H,1-4H3;5-8,10-11H,1-4H3;5-7,10-11,13H,8-9,12H2,1-4H3;4-12H,1-3H3/t;;;;;13-;/m.....0./s1
InChIKeyWDRVAAQXGJJGFI-ZMBSWEHSSA-N
MW2099.72 g/mol
LogP30.70
Rot. Bonds13

About 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene

8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene (PubChem CID 165087626) has the molecular formula C131H147F4N17O4 and a molecular weight of 2099.72 g/mol. Its IUPAC name is 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene.

Molecular Properties

Compound Name8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene
PubChem CID165087626
Molecular FormulaC131H147F4N17O4
Molecular Weight2099.72 g/mol
Exact Mass2098.18
IUPAC Name8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene
SMILESCC(C)(C)c1cccc(Oc2ccccc2)c1.CCC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.CN(C)C(=O)C1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.CNC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.C[C@H]1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)c(C(F)F)n1.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C#N
InChIInChI=1S/C21H21FN2O.C20H20FN3O.C20H27N3O.C18H19F2N3.C18H18N4.C18H24N2.C16H18O/c1-5-19(25)17-9-7-14(11-23-17)18-10-13-6-8-16(22)20(21(2,3)4)15(13)12-24-18;1-20(2,3)18-14-11-24-17(9-12(14)5-7-15(18)21)13-6-8-16(23-10-13)19(25)22-4;1-20(2,3)17-8-6-7-14-11-18(21-12-16(14)17)23-10-9-15(13-23)19(24)22(4)5;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-23(4)22-16(13)17(19)20;1-18(2,3)15-7-5-6-12-8-16(20-10-13(12)15)14-11-21-22(4)17(14)9-19;1-13-8-9-20(12-13)17-10-14-6-5-7-16(18(2,3)4)15(14)11-19-17;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14/h6-12H,5H2,1-4H3;5-11H,1-4H3,(H,22,25);6-8,11-12,15H,9-10,13H2,1-5H3;5-10,17H,1-4H3;5-8,10-11H,1-4H3;5-7,10-11,13H,8-9,12H2,1-4H3;4-12H,1-3H3/t;;;;;13-;/m.....0./s1
InChIKeyWDRVAAQXGJJGFI-ZMBSWEHSSA-N
XLogP30.70
TPSA244.74 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002099.72
LogP ≤ 530.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146476775
(3S)-7-[9-[2-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16,19,21,23-octaen-18-yl]ethylamino]-9-oxononoxy]-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 146476974
N-[6-amino-3-fluoro-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(5-fluoroquinolin-8-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-methyl-4-(trifluoromethoxy)phenyl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]benzamide;N-[6-amino-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[2-(trifluoromethyl)phenyl]-2-pyridinyl]-4-methylbenzamide
CID 157214201
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-(quinolin-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(4-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 157215728
1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one
CID 157236463
N-benzyl-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide;3-cyano-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]benzamide;N-naphthalen-2-yl-5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-2-carboxamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]cyclohexanecarboxamide;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]pyridine-4-carboxamide;N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]cyclohexanecarboxamide;5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxamide
CID 157657360
6-[(3R)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-5-[(3,4-difluorophenyl)methyl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3R)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-(4,4,4-trifluorobutyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile;6-[(3S)-3-aminopiperidin-1-yl]-3-[2-(3-methoxyphenyl)-2-oxoethyl]-4-oxo-5-[(2,4,5-trifluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 157848012
7-[(2-Chloropyrimidin-5-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[(6-cyanopyridazin-4-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(2-methoxy-4-pyridinyl)methyl]quinoline-2-carboxamide;7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[(2-methoxypyrimidin-5-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 157923772
7-[(2-Chloropyrimidin-5-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[(2-fluoropyrimidin-5-yl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide;7-[(6-methoxy-3-pyridinyl)methyl]-4-(1-methylpyrazol-4-yl)quinoline-2-carboxamide
CID 158138655
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5-methyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(6-methyl-3-pyridinyl)-2-pyridinyl]pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(2-ethynyl-4-pyridinyl)-2-pyridinyl]-1-(6-fluoro-3H-inden-1-yl)pentan-2-one
CID 158168428
1-[(4R)-4-[3-[3-acetyl-4-(dimethylamino)phenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(difluoromethyl)-5,6-dihydro-4H-indazol-7-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-6,6-dimethyl-3-(trifluoromethyl)-5,7-dihydroindazol-4-one;(4R)-4-[3-[6-amino-5-(1,1-difluoroethyl)-3-pyridinyl]-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-4-[3-(3-ethynyl-4-fluorophenyl)-2-pyridinyl]-1-(7-methoxynaphthalen-1-yl)pentan-2-one
CID 158444134
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-isoquinolin-1-yl-5-methylpyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-(5-methyl-2-pyridinyl)pyrazole-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-phenylfuran-3-carboxamide;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide;N-[4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]-5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 158466187

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene?
The IUPAC name of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene (CID 165087626) is 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene.
What is the SMILES notation for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene?
The canonical SMILES for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene is CC(C)(C)c1cccc(Oc2ccccc2)c1.CCC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.CN(C)C(=O)C1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.CNC(=O)c1ccc(-c2cc3ccc(F)c(C(C)(C)C)c3cn2)cn1.C[C@H]1CCN(c2cc3cccc(C(C)(C)C)c3cn2)C1.Cn1cc(-c2cc3cccc(C(C)(C)C)c3cn2)c(C(F)F)n1.Cn1ncc(-c2cc3cccc(C(C)(C)C)c3cn2)c1C#N.
What is the InChIKey of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene?
The InChIKey is WDRVAAQXGJJGFI-ZMBSWEHSSA-N. The full InChI is InChI=1S/C21H21FN2O.C20H20FN3O.C20H27N3O.C18H19F2N3.C18H18N4.C18H24N2.C16H18O/c1-5-19(25)17-9-7-14(11-23-17)18-10-13-6-8-16(22)20(21(2,3)4)15(13)12-24-18;1-20(2,3)18-14-11-24-17(9-12(14)5-7-15(18)21)13-6-8-16(23-10-13)19(25)22-4;1-20(2,3)17-8-6-7-14-11-18(21-12-16(14)17)23-10-9-15(13-23)19(24)22(4)5;1-18(2,3)14-7-5-6-11-8-15(21-9-12(11)14)13-10-23(4)22-16(13)17(19)20;1-18(2,3)15-7-5-6-12-8-16(20-10-13(12)15)14-11-21-22(4)17(14)9-19;1-13-8-9-20(12-13)17-10-14-6-5-7-16(18(2,3)4)15(14)11-19-17;1-16(2,3)13-8-7-11-15(12-13)17-14-9-5-4-6-10-14/h6-12H,5H2,1-4H3;5-11H,1-4H3,(H,22,25);6-8,11-12,15H,9-10,13H2,1-5H3;5-10,17H,1-4H3;5-8,10-11H,1-4H3;5-7,10-11,13H,8-9,12H2,1-4H3;4-12H,1-3H3/t;;;;;13-;/m.....0./s1.
What are the key properties of 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene?
8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene has a molecular weight of 2099.72 g/mol, XLogP of 30.70, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;1-[5-(8-tert-butyl-7-fluoroisoquinolin-3-yl)-2-pyridinyl]propan-1-one;1-(8-tert-butylisoquinolin-3-yl)-N,N-dimethylpyrrolidine-3-carboxamide;4-(8-tert-butylisoquinolin-3-yl)-1-methylpyrazole-5-carbonitrile;8-tert-butyl-3-[(3S)-3-methylpyrrolidin-1-yl]isoquinoline;1-tert-butyl-3-phenoxybenzene is sourced from PubChem (CID 165087626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).