1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C120H124F2N16O6 — CID 158431237

IUPAC1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCCn1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)cc32)cn1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4cncn4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6n5C)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cn(C)c6ccccc56)C4)cc32)ccn1
InChIInChI=1S/2C31H32N4O.C30H29FN4O2.C28H31FN4O2/c1-21-14-25(11-12-32-21)31-28-17-24(9-10-26(28)18-33-31)30(36)15-22-6-5-13-35(19-22)20-27-16-23-7-3-4-8-29(23)34(27)2;1-21-14-24(11-12-32-21)31-28-16-23(9-10-25(28)17-33-31)30(36)15-22-6-5-13-35(18-22)20-26-19-34(2)29-8-4-3-7-27(26)29;1-37-29-6-2-5-27(31)26(29)18-34-11-3-4-20(16-34)12-28(36)21-7-8-22-14-33-30(25(22)13-21)23-9-10-24-15-32-19-35(24)17-23;1-3-33-17-22(15-31-33)28-23-13-20(9-10-21(23)14-30-28)26(34)12-19-6-5-11-32(16-19)18-24-25(29)7-4-8-27(24)35-2/h3-4,7-12,14,16-17,22H,5-6,13,15,18-20H2,1-2H3;3-4,7-12,14,16,19,22H,5-6,13,15,17-18,20H2,1-2H3;2,5-10,13,15,17,19-20H,3-4,11-12,14,16,18H2,1H3;4,7-10,13,15,17,19H,3,5-6,11-12,14,16,18H2,1-2H3/t2*22-;20-;19-/m0000/s1
InChIKeyHBRJPTQWWAYRDO-JZELLSAPSA-N
MW1924.41 g/mol
LogP21.64
Rot. Bonds27

About 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 158431237) has the molecular formula C120H124F2N16O6 and a molecular weight of 1924.41 g/mol. Its IUPAC name is 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID158431237
Molecular FormulaC120H124F2N16O6
Molecular Weight1924.41 g/mol
Exact Mass1922.99
IUPAC Name1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCCn1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)cc32)cn1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4cncn4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6n5C)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cn(C)c6ccccc56)C4)cc32)ccn1
InChIInChI=1S/2C31H32N4O.C30H29FN4O2.C28H31FN4O2/c1-21-14-25(11-12-32-21)31-28-17-24(9-10-26(28)18-33-31)30(36)15-22-6-5-13-35(19-22)20-27-16-23-7-3-4-8-29(23)34(27)2;1-21-14-24(11-12-32-21)31-28-16-23(9-10-25(28)17-33-31)30(36)15-22-6-5-13-35(18-22)20-26-19-34(2)29-8-4-3-7-27(26)29;1-37-29-6-2-5-27(31)26(29)18-34-11-3-4-20(16-34)12-28(36)21-7-8-22-14-33-30(25(22)13-21)23-9-10-24-15-32-19-35(24)17-23;1-3-33-17-22(15-31-33)28-23-13-20(9-10-21(23)14-30-28)26(34)12-19-6-5-11-32(16-19)18-24-25(29)7-4-8-27(24)35-2/h3-4,7-12,14,16-17,22H,5-6,13,15,18-20H2,1-2H3;3-4,7-12,14,16,19,22H,5-6,13,15,17-18,20H2,1-2H3;2,5-10,13,15,17,19-20H,3-4,11-12,14,16,18H2,1H3;4,7-10,13,15,17,19H,3,5-6,11-12,14,16,18H2,1-2H3/t2*22-;20-;19-/m0000/s1
InChIKeyHBRJPTQWWAYRDO-JZELLSAPSA-N
XLogP21.64
TPSA219.90 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.41
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone with MolForge

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Related Compounds

8-Butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123197392
8-Butyl-14-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123438396
14-[[9-Methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123762706
22-Methyl-14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123931074
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(2-(3H-dibenzofuran-3-id-4-yl)quinoline);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 157083711
(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
2-[2-(difluoromethoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-[[4-(1,4-dimethylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;methane;2-(1-methylindol-7-yl)-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157121825
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-3-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid
CID 157196375
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
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-(ethylaminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3H-indol-2-one;(4R)-4-[3-(3-acetylphenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[6-(trifluoromethoxy)-2-(trifluoromethyl)benzimidazol-1-yl]pentan-2-one;(4S)-4-[5-(3-acetylphenyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)pentan-2-one;(4R)-5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[5-(4-methylphenyl)pyrimidin-4-yl]pentan-2-one
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2-[4-[2-[6-[Cyclopropyl-[(1-methylpyrrol-3-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[ethyl-[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(6-ethylnaphthalen-2-yl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[(1-methyl-3-propylimidazol-1-ium-4-yl)methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-1-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl(naphthalen-2-ylmethyl)amino]pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[5-fluoro-6-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetamide
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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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 158431237) is 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is CCn1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5c(F)cccc5OC)C4)cc32)cn1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4cncn4c2)=NC3)C1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cc6ccccc6n5C)C4)cc32)ccn1.Cc1cc(C2=NCc3ccc(C(=O)C[C@@H]4CCCN(Cc5cn(C)c6ccccc56)C4)cc32)ccn1.
What is the InChIKey of 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is HBRJPTQWWAYRDO-JZELLSAPSA-N. The full InChI is InChI=1S/2C31H32N4O.C30H29FN4O2.C28H31FN4O2/c1-21-14-25(11-12-32-21)31-28-17-24(9-10-26(28)18-33-31)30(36)15-22-6-5-13-35(19-22)20-27-16-23-7-3-4-8-29(23)34(27)2;1-21-14-24(11-12-32-21)31-28-16-23(9-10-25(28)17-33-31)30(36)15-22-6-5-13-35(18-22)20-26-19-34(2)29-8-4-3-7-27(26)29;1-37-29-6-2-5-27(31)26(29)18-34-11-3-4-20(16-34)12-28(36)21-7-8-22-14-33-30(25(22)13-21)23-9-10-24-15-32-19-35(24)17-23;1-3-33-17-22(15-31-33)28-23-13-20(9-10-21(23)14-30-28)26(34)12-19-6-5-11-32(16-19)18-24-25(29)7-4-8-27(24)35-2/h3-4,7-12,14,16-17,22H,5-6,13,15,18-20H2,1-2H3;3-4,7-12,14,16,19,22H,5-6,13,15,17-18,20H2,1-2H3;2,5-10,13,15,17,19-20H,3-4,11-12,14,16,18H2,1H3;4,7-10,13,15,17,19H,3,5-6,11-12,14,16,18H2,1-2H3/t2*22-;20-;19-/m0000/s1.
What are the key properties of 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 1924.41 g/mol, XLogP of 21.64, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-ethylpyrazol-4-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-(3-imidazo[1,5-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone;2-[(3S)-1-[(1-methylindol-2-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone;2-[(3S)-1-[(1-methylindol-3-yl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 158431237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).