[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone

C107H105F12N19O11 — CID 161156286

IUPAC[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(=O)NC3)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2-n2ccnc2)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2C(C)=O)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2O)n1
InChIInChI=1S/C28H27F3N6O2.C27H26F3N5O3.C27H27F3N4O3.C25H25F3N4O3/c1-39-25-16-20(26(38)36-13-4-5-14-36)9-11-23(25)35-27-33-17-21(28(29,30)31)22(34-27)10-8-19-6-2-3-7-24(19)37-15-12-32-18-37;1-38-22-13-17(25(37)35-11-2-3-12-35)8-10-21(22)34-26-32-15-19(27(28,29)30)20(33-26)9-7-16-5-4-6-18-14-31-24(36)23(16)18;1-17(35)20-8-4-3-7-18(20)9-11-22-21(27(28,29)30)16-31-26(32-22)33-23-12-10-19(15-24(23)37-2)25(36)34-13-5-6-14-34;1-35-22-14-17(23(34)32-12-4-5-13-32)9-11-20(22)31-24-29-15-18(25(26,27)28)19(30-24)10-8-16-6-2-3-7-21(16)33/h2-3,6-7,9,11-12,15-18H,4-5,8,10,13-14H2,1H3,(H,33,34,35);4-6,8,10,13,15H,2-3,7,9,11-12,14H2,1H3,(H,31,36)(H,32,33,34);3-4,7-8,10,12,15-16H,5-6,9,11,13-14H2,1-2H3,(H,31,32,33);2-3,6-7,9,11,14-15,33H,4-5,8,10,12-13H2,1H3,(H,29,30,31)
InChIKeyUPIKDOMNRMEUAY-UHFFFAOYSA-N
MW2061.11 g/mol
LogP20.41
Rot. Bonds30

About [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone

[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone (PubChem CID 161156286) has the molecular formula C107H105F12N19O11 and a molecular weight of 2061.11 g/mol. Its IUPAC name is [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone.

Molecular Properties

Compound Name[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone
PubChem CID161156286
Molecular FormulaC107H105F12N19O11
Molecular Weight2061.11 g/mol
Exact Mass2059.80
IUPAC Name[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(=O)NC3)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2-n2ccnc2)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2C(C)=O)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2O)n1
InChIInChI=1S/C28H27F3N6O2.C27H26F3N5O3.C27H27F3N4O3.C25H25F3N4O3/c1-39-25-16-20(26(38)36-13-4-5-14-36)9-11-23(25)35-27-33-17-21(28(29,30)31)22(34-27)10-8-19-6-2-3-7-24(19)37-15-12-32-18-37;1-38-22-13-17(25(37)35-11-2-3-12-35)8-10-21(22)34-26-32-15-19(27(28,29)30)20(33-26)9-7-16-5-4-6-18-14-31-24(36)23(16)18;1-17(35)20-8-4-3-7-18(20)9-11-22-21(27(28,29)30)16-31-26(32-22)33-23-12-10-19(15-24(23)37-2)25(36)34-13-5-6-14-34;1-35-22-14-17(23(34)32-12-4-5-13-32)9-11-20(22)31-24-29-15-18(25(26,27)28)19(30-24)10-8-16-6-2-3-7-21(16)33/h2-3,6-7,9,11-12,15-18H,4-5,8,10,13-14H2,1H3,(H,33,34,35);4-6,8,10,13,15H,2-3,7,9,11-12,14H2,1H3,(H,31,36)(H,32,33,34);3-4,7-8,10,12,15-16H,5-6,9,11,13-14H2,1-2H3,(H,31,32,33);2-3,6-7,9,11,14-15,33H,4-5,8,10,12-13H2,1H3,(H,29,30,31)
InChIKeyUPIKDOMNRMEUAY-UHFFFAOYSA-N
XLogP20.41
TPSA353.62 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002061.11
LogP ≤ 520.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone with MolForge

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Related Compounds

[2-[2-[(3aS,7aR)-6-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]-(1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl)methanone
CID 129230255
[(3aS,7aS)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[2-[2-[(3aS,7aR)-6-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-1-ethyl-7-methoxybenzimidazole-5-carbonyl]-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-2-yl]-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 129230256
[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone;1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl-[7-methoxy-1-methyl-2-[7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-6-yl]benzimidazol-5-yl]methanone
CID 145329766
1-[3-[[1-[6-(Cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-(2-methylpyrrol-1-yl)-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methylphenyl]-2-(3-methylphenyl)ethanone;2-[4-(2-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[[1-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]ethanone
CID 157186910
N-(1-hydroxy-2-methylpropan-2-yl)-6-(5-methoxy-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1-methylindole-5-carboxamide;6-(5-methoxy-1-methylindol-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide;6-(5-methoxy-1-methylindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carbonitrile;6-(5-methoxy-1-methylindol-3-yl)-4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 157204082
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 157379500
N-(1-acetylpiperidin-4-yl)-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N,3-dimethoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157436905
1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxyphenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanone;1-[3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]phenyl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;N-[3-(1,1-difluoroethyl)phenyl]-3-[[1-[6-[(1-ethylpyrrolidin-2-yl)methylamino]pyrimidin-4-yl]imidazol-2-yl]amino]-5-methoxy-N-methylbenzamide;3-methoxy-N-methyl-N-(3-methylphenyl)-5-[[1-[6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]imidazol-2-yl]amino]benzamide
CID 157534516
3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl)amino]-4-methyl-N-(3-methylphenyl)benzamide;2-[3-[(3-bromo-6-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl)amino]-4-methylphenyl]-1-(3-methylphenyl)ethanone;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;4-methyl-N-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]benzamide;4-methyl-3-[(6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-yl)amino]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 157613639
4-benzyl-N-[3-(diethylamino)propyl]-3-methylbenzamide;N-[4-[[3-[4-(diethylaminomethyl)triazol-1-yl]anilino]methyl]phenyl]-3-methoxybenzamide;N-[4-[4-[4-(diethylaminomethyl)triazol-1-yl]anilino]phenyl]-3-methoxybenzamide;N-[3-[3-[5-(diethylamino)pentanoyl]anilino]phenyl]-3-methoxybenzamide;N-[3-(diethylamino)propyl]-4-[3-[(3-methoxybenzoyl)amino]anilino]-3-methylbenzamide;N-[3-(diethylamino)propyl]-3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]benzamide;N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl]-3-methylbenzamide;N-[3-[4-[4-(3-hydroxypropyl)triazol-1-yl]anilino]phenyl]-3-methoxybenzamide;N-[4-[4-[4-(3-hydroxypropyl)triazol-1-yl]anilino]phenyl]-3-methoxybenzamide;N-(3-imidazol-1-ylpropyl)-4-[(3-methoxyphenyl)methyl]benzamide;N-(3-imidazol-1-ylpropyl)-4-[(3-methoxyphenyl)methyl]-3-methylbenzamide;3-methyl-N-(3-methylbutyl)-4-[[3-(trifluoromethoxy)phenyl]methyl]benzamide
CID 157731073
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indole-5-carboxamide;3-[6-[5-methoxy-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-methylpropanamide;2-[5-methoxy-3-(7H-pyrrolo[2,3-d]pyrimidin-6-yl)indol-1-yl]-1-morpholin-4-ylethanone;2-[5-methoxy-3-[4-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]indol-1-yl]-1-piperidin-1-ylethanone
CID 157855391
lithium;(7R)-2-(4-acetyl-2-methoxyanilino)-7-ethyl-5-methylspiro[7H-pteridin-8-ium-8,1'-azolidin-1-ium]-6-one;1-(4-amino-3-methoxyphenyl)ethanone;4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(7R)-2-chloro-7-ethyl-5-methylspiro[7H-pteridin-8-ium-8,1'-azolidin-1-ium]-6-one;N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-4-[[(7R)-7-ethyl-5-methyl-6-oxospiro[7H-pteridin-8-ium-8,1'-azolidin-1-ium]-2-yl]amino]-3-methoxybenzamide;4-[[(7R)-7-ethyl-5-methyl-6-oxospiro[7H-pteridin-8-ium-8,1'-azolidin-1-ium]-2-yl]amino]-3-methoxybenzoic acid;methane;2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid);hydroxide
CID 157905097

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone?
The IUPAC name of [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone (CID 161156286) is [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone.
What is the SMILES notation for [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone?
The canonical SMILES for [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone is COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2cccc3c2C(=O)NC3)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2-n2ccnc2)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2C(C)=O)n1.COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccccc2O)n1.
What is the InChIKey of [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone?
The InChIKey is UPIKDOMNRMEUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2.C27H26F3N5O3.C27H27F3N4O3.C25H25F3N4O3/c1-39-25-16-20(26(38)36-13-4-5-14-36)9-11-23(25)35-27-33-17-21(28(29,30)31)22(34-27)10-8-19-6-2-3-7-24(19)37-15-12-32-18-37;1-38-22-13-17(25(37)35-11-2-3-12-35)8-10-21(22)34-26-32-15-19(27(28,29)30)20(33-26)9-7-16-5-4-6-18-14-31-24(36)23(16)18;1-17(35)20-8-4-3-7-18(20)9-11-22-21(27(28,29)30)16-31-26(32-22)33-23-12-10-19(15-24(23)37-2)25(36)34-13-5-6-14-34;1-35-22-14-17(23(34)32-12-4-5-13-32)9-11-20(22)31-24-29-15-18(25(26,27)28)19(30-24)10-8-16-6-2-3-7-21(16)33/h2-3,6-7,9,11-12,15-18H,4-5,8,10,13-14H2,1H3,(H,33,34,35);4-6,8,10,13,15H,2-3,7,9,11-12,14H2,1H3,(H,31,36)(H,32,33,34);3-4,7-8,10,12,15-16H,5-6,9,11,13-14H2,1-2H3,(H,31,32,33);2-3,6-7,9,11,14-15,33H,4-5,8,10,12-13H2,1H3,(H,29,30,31).
What are the key properties of [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone?
[4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone has a molecular weight of 2061.11 g/mol, XLogP of 20.41, 30 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-(2-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;[4-[[4-[2-(2-imidazol-1-ylphenyl)ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone;7-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-2,3-dihydroisoindol-1-one;1-[2-[2-[2-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]ethanone is sourced from PubChem (CID 161156286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).