3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C83H74BCl3F3N19O5 — CID 157452330

IUPAC3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C27H22FN7O.C23H17ClFN5O.C17H15ClN2O.C10H17BN2O2.C6H3ClFN3/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-5-4-3(8)1-9-6(4)11-2-10-5/h3-16H,1-2H3,(H2,29,30,31,33);2-13H,1H3,(H2,26,27,28,29);2-11H,19H2,1H3;6-7H,1-5H3;1-2H,(H,9,10,11)/t16-;13-;11-;;/m000../s1
InChIKeyBSYDVLQHXHLQLE-UXUWHEQHSA-N
MW1591.80 g/mol
LogP16.34
Rot. Bonds12

About 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 157452330) has the molecular formula C83H74BCl3F3N19O5 and a molecular weight of 1591.80 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID157452330
Molecular FormulaC83H74BCl3F3N19O5
Molecular Weight1591.80 g/mol
Exact Mass1589.52
IUPAC Name3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1c[nH]c2ncnc(Cl)c12
InChIInChI=1S/C27H22FN7O.C23H17ClFN5O.C17H15ClN2O.C10H17BN2O2.C6H3ClFN3/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-5-4-3(8)1-9-6(4)11-2-10-5/h3-16H,1-2H3,(H2,29,30,31,33);2-13H,1H3,(H2,26,27,28,29);2-11H,19H2,1H3;6-7H,1-5H3;1-2H,(H,9,10,11)/t16-;13-;11-;;/m000../s1
InChIKeyBSYDVLQHXHLQLE-UXUWHEQHSA-N
XLogP16.34
TPSA294.89 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001591.80
LogP ≤ 516.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157390910
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 159056736
N-(2-amino-2-methylpropyl)-4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 159433689
CID 159614501
CID 159614501
N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159678309
3-[(2R)-1-[2-amino-5-(1,1-difluoroethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
CID 159753662
8-chloro-2-[3-(1,1-difluoroethyl)phenyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-3-methylbutyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methylpropyl]-2-phenylisoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 160304952
N-(2-aminoethyl)-4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-amino-2-methylpropyl)-4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 160756288
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-piperazin-1-ylethyl)benzamide;N-cyclohexyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(1-methylpiperidin-4-yl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 161233329
N-(2-amino-2-methylpropyl)-4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 162184569
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-piperazin-1-ylethyl)benzamide;4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-piperidin-4-ylbenzamide;N-cyclohexyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 162252219
6-tert-butyl-5-chloro-1-methyl-2,3-dihydroindole;3-tert-butyl-2-chloro-N-methyl-N-propan-2-ylaniline;1-(4-tert-butyl-3,3-difluoro-2H-indol-1-yl)ethanone;4-tert-butyl-1,3-dihydrobenzimidazol-2-one;7-tert-butyl-1,3-dihydroindol-2-one;7-tert-butyl-2,3-dihydroisoindol-1-one;7-tert-butyl-1H-indazole;7-tert-butyl-1H-indole;4-tert-butyl-1H-pyrrolo[2,3-b]pyridine
CID 163647076

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 157452330) is 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C[C@H](N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1ncnc2[nH]cc(F)c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Fc1c[nH]c2ncnc(Cl)c12.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is BSYDVLQHXHLQLE-UXUWHEQHSA-N. The full InChI is InChI=1S/C27H22FN7O.C23H17ClFN5O.C17H15ClN2O.C10H17BN2O2.C6H3ClFN3/c1-16(33-26-24-21(28)13-29-25(24)30-15-31-26)22-11-17-7-6-10-20(18-12-32-34(2)14-18)23(17)27(36)35(22)19-8-4-3-5-9-19;1-13(29-22-20-17(25)11-26-21(20)27-12-28-22)18-10-14-6-5-9-16(24)19(14)23(31)30(18)15-7-3-2-4-8-15;1-11(19)15-10-12-6-5-9-14(18)16(12)17(21)20(15)13-7-3-2-4-8-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;7-5-4-3(8)1-9-6(4)11-2-10-5/h3-16H,1-2H3,(H2,29,30,31,33);2-13H,1H3,(H2,26,27,28,29);2-11H,19H2,1H3;6-7H,1-5H3;1-2H,(H,9,10,11)/t16-;13-;11-;;/m000../s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1591.80 g/mol, XLogP of 16.34, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 157452330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).