2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

C139H133F5N32O21 — CID 158808419

IUPAC2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCCc1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n[nH]1.CCn1cnc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.CCn1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cc1C.CCn1ncc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn([C@H](C)C#N)c2)C3=O)cnc1OC
InChIInChI=1S/C21H19N5O3.C21H22N4O3.C20H17F3N4O3.C20H18F2N4O3.3C19H19N5O3/c1-13(8-22)26-12-17(10-24-26)25-11-16-6-14(4-5-18(16)21(25)27)15-7-19(28-2)20(29-3)23-9-15;1-5-25-13(2)8-19(23-25)24-12-16-9-14(6-7-17(16)21(24)26)15-10-18(27-3)20(28-4)22-11-15;1-29-17-6-13(7-24-18(17)30-2)12-3-4-16-14(5-12)9-27(19(16)28)15-8-25-26(10-15)11-20(21,22)23;1-28-17-6-13(7-23-19(17)29-2)12-3-4-16-14(5-12)9-26(20(16)27)15-8-24-25(10-15)11-18(21)22;1-4-24-21-10-17(22-24)23-11-14-7-12(5-6-15(14)19(23)25)13-8-16(26-2)18(27-3)20-9-13;1-4-23-11-21-19(22-23)24-10-14-7-12(5-6-15(14)18(24)25)13-8-16(26-2)17(27-3)20-9-13;1-4-16-21-19(23-22-16)24-10-13-7-11(5-6-14(13)18(24)25)12-8-15(26-2)17(27-3)20-9-12/h4-7,9-10,12-13H,11H2,1-3H3;6-11H,5,12H2,1-4H3;3-8,10H,9,11H2,1-2H3;3-8,10,18H,9,11H2,1-2H3;5-10H,4,11H2,1-3H3;5-9,11H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3,(H,21,22,23)/t13-;;;;;;/m1....../s1
InChIKeyIUJIQMHUIRNAFZ-UQONAEDOSA-N
MW2682.79 g/mol
LogP21.41
Rot. Bonds36

About 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one

2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (PubChem CID 158808419) has the molecular formula C139H133F5N32O21 and a molecular weight of 2682.79 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
PubChem CID158808419
Molecular FormulaC139H133F5N32O21
Molecular Weight2682.79 g/mol
Exact Mass2681.02
IUPAC Name2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one
SMILESCCc1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n[nH]1.CCn1cnc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.CCn1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cc1C.CCn1ncc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn([C@H](C)C#N)c2)C3=O)cnc1OC
InChIInChI=1S/C21H19N5O3.C21H22N4O3.C20H17F3N4O3.C20H18F2N4O3.3C19H19N5O3/c1-13(8-22)26-12-17(10-24-26)25-11-16-6-14(4-5-18(16)21(25)27)15-7-19(28-2)20(29-3)23-9-15;1-5-25-13(2)8-19(23-25)24-12-16-9-14(6-7-17(16)21(24)26)15-10-18(27-3)20(28-4)22-11-15;1-29-17-6-13(7-24-18(17)30-2)12-3-4-16-14(5-12)9-27(19(16)28)15-8-25-26(10-15)11-20(21,22)23;1-28-17-6-13(7-23-19(17)29-2)12-3-4-16-14(5-12)9-26(20(16)27)15-8-24-25(10-15)11-18(21)22;1-4-24-21-10-17(22-24)23-11-14-7-12(5-6-15(14)19(23)25)13-8-16(26-2)18(27-3)20-9-13;1-4-23-11-21-19(22-23)24-10-14-7-12(5-6-15(14)18(24)25)13-8-16(26-2)17(27-3)20-9-13;1-4-16-21-19(23-22-16)24-10-13-7-11(5-6-14(13)18(24)25)12-8-15(26-2)17(27-3)20-9-12/h4-7,9-10,12-13H,11H2,1-3H3;6-11H,5,12H2,1-4H3;3-8,10H,9,11H2,1-2H3;3-8,10,18H,9,11H2,1-2H3;5-10H,4,11H2,1-3H3;5-9,11H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3,(H,21,22,23)/t13-;;;;;;/m1....../s1
InChIKeyIUJIQMHUIRNAFZ-UQONAEDOSA-N
XLogP21.41
TPSA559.68 Ų
H-Bond Donors1
H-Bond Acceptors45
Rotatable Bonds36
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002682.79
LogP ≤ 521.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1045

Analyze 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one with MolForge

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Related Compounds

(3S,4R)-1-[2-[(2S)-1-(5-tert-butyl-2-methoxybenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4-cyano-2-fluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2,3-difluoro-4-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[4-methyl-2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[5-methyl-2-(trifluoromethyl)benzoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 157107622
CID 157205339
CID 157205339
2-(2-acetylphenyl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(trifluoromethoxy)phenyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157230794
CID 157502706
CID 157502706
2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-4-methylphenyl]ethanone;4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-N-[2-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-pyridinyl]-3-(trifluoromethyl)benzamide;1-[3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylphenyl]-2-[4-(2-pyrrolidin-1-ylethoxy)-3-(trifluoromethyl)phenyl]ethanone;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 157572711
(2,3-difluoro-4-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;(2,6-difluoro-3-methylphenyl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;3-fluoro-4-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]benzonitrile;[5-fluoro-2-(trifluoromethoxy)phenyl]-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;1H-indazol-7-yl-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanone
CID 157623645
CID 157662445
CID 157662445
CID 157834648
CID 157834648
CID 157841176
CID 157841176
CID 157939865
CID 157939865
4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;4-[[8-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide;N-methyl-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157975420
N-[(1S)-1-[8-[1-(cyanomethyl)pyrazol-4-yl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(5-fluoro-2-methoxy-4-pyridinyl)-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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157981914

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one (CID 158808419) is 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is CCc1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n[nH]1.CCn1cnc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.CCn1nc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cc1C.CCn1ncc(N2Cc3cc(-c4cnc(OC)c(OC)c4)ccc3C2=O)n1.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn(CC(F)F)c2)C3=O)cnc1OC.COc1cc(-c2ccc3c(c2)CN(c2cnn([C@H](C)C#N)c2)C3=O)cnc1OC.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
The InChIKey is IUJIQMHUIRNAFZ-UQONAEDOSA-N. The full InChI is InChI=1S/C21H19N5O3.C21H22N4O3.C20H17F3N4O3.C20H18F2N4O3.3C19H19N5O3/c1-13(8-22)26-12-17(10-24-26)25-11-16-6-14(4-5-18(16)21(25)27)15-7-19(28-2)20(29-3)23-9-15;1-5-25-13(2)8-19(23-25)24-12-16-9-14(6-7-17(16)21(24)26)15-10-18(27-3)20(28-4)22-11-15;1-29-17-6-13(7-24-18(17)30-2)12-3-4-16-14(5-12)9-27(19(16)28)15-8-25-26(10-15)11-20(21,22)23;1-28-17-6-13(7-23-19(17)29-2)12-3-4-16-14(5-12)9-26(20(16)27)15-8-24-25(10-15)11-18(21)22;1-4-24-21-10-17(22-24)23-11-14-7-12(5-6-15(14)19(23)25)13-8-16(26-2)18(27-3)20-9-13;1-4-23-11-21-19(22-23)24-10-14-7-12(5-6-15(14)18(24)25)13-8-16(26-2)17(27-3)20-9-13;1-4-16-21-19(23-22-16)24-10-13-7-11(5-6-14(13)18(24)25)12-8-15(26-2)17(27-3)20-9-12/h4-7,9-10,12-13H,11H2,1-3H3;6-11H,5,12H2,1-4H3;3-8,10H,9,11H2,1-2H3;3-8,10,18H,9,11H2,1-2H3;5-10H,4,11H2,1-3H3;5-9,11H,4,10H2,1-3H3;5-9H,4,10H2,1-3H3,(H,21,22,23)/t13-;;;;;;/m1....../s1.
What are the key properties of 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one?
2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one has a molecular weight of 2682.79 g/mol, XLogP of 21.41, 36 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-(5,6-dimethoxy-3-pyridinyl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-5-methylpyrazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(1-ethyl-1,2,4-triazol-3-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(2-ethyltriazol-4-yl)-3H-isoindol-1-one;5-(5,6-dimethoxy-3-pyridinyl)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-3H-isoindol-1-one;(2R)-2-[4-[6-(5,6-dimethoxy-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]pyrazol-1-yl]propanenitrile;5-(5,6-dimethoxy-3-pyridinyl)-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 158808419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).