1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

C97H92F11N21O7S — CID 160733095

IUPAC1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1.CC(=O)c1nc(C(=O)C[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](CC(=O)c3cn(C)cn3)C2)c1F.O=C(C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cnc[nH]1
InChIInChI=1S/C26H24F3N5O2S.C25H25F3N6O.C24H21F3N6O3.C22H22F2N4O/c1-12-22(29)25(34-24(31-12)18-10-30-23-17(18)8-15(27)9-19(23)28)32-16-5-3-4-14(6-16)7-21(36)20-11-37-26(33-20)13(2)35;1-13-22(28)25(33-24(31-13)18-10-29-23-17(18)8-15(26)9-19(23)27)32-16-5-3-4-14(6-16)7-21(35)20-11-34(2)12-30-20;25-12-6-14-15(8-29-20(14)16(26)7-12)22-32-21(24(35)36)19(27)23(33-22)31-13-3-1-2-11(4-13)5-18(34)17-9-28-10-30-17;1-11(29)20-13-4-2-12(3-5-13)16(20)8-15-9-26-28-22(27-15)18-10-25-21-17(18)6-14(23)7-19(21)24/h8-11,14,16,30H,3-7H2,1-2H3,(H,31,32,34);8-12,14,16,29H,3-7H2,1-2H3,(H,31,32,33);6-11,13,29H,1-5H2,(H,28,30)(H,35,36)(H,31,32,33);6-7,9-10,12-13,16,20,25H,2-5,8H2,1H3/t2*14-,16+;11-,13+;12?,13?,16-,20-/m1111/s1
InChIKeyRUPFWFNQJCBNIE-AAVCVKIHSA-N
MW1904.99 g/mol
LogP20.77
Rot. Bonds24

About 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone

1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (PubChem CID 160733095) has the molecular formula C97H92F11N21O7S and a molecular weight of 1904.99 g/mol. Its IUPAC name is 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.

Molecular Properties

Compound Name1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
PubChem CID160733095
Molecular FormulaC97H92F11N21O7S
Molecular Weight1904.99 g/mol
Exact Mass1903.70
IUPAC Name1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone
SMILESCC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1.CC(=O)c1nc(C(=O)C[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](CC(=O)c3cn(C)cn3)C2)c1F.O=C(C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cnc[nH]1
InChIInChI=1S/C26H24F3N5O2S.C25H25F3N6O.C24H21F3N6O3.C22H22F2N4O/c1-12-22(29)25(34-24(31-12)18-10-30-23-17(18)8-15(27)9-19(23)28)32-16-5-3-4-14(6-16)7-21(36)20-11-37-26(33-20)13(2)35;1-13-22(28)25(33-24(31-13)18-10-29-23-17(18)8-15(26)9-19(23)27)32-16-5-3-4-14(6-16)7-21(35)20-11-34(2)12-30-20;25-12-6-14-15(8-29-20(14)16(26)7-12)22-32-21(24(35)36)19(27)23(33-22)31-13-3-1-2-11(4-13)5-18(34)17-9-28-10-30-17;1-11(29)20-13-4-2-12(3-5-13)16(20)8-15-9-26-28-22(27-15)18-10-25-21-17(18)6-14(23)7-19(21)24/h8-11,14,16,30H,3-7H2,1-2H3,(H,31,32,34);8-12,14,16,29H,3-7H2,1-2H3,(H,31,32,33);6-11,13,29H,1-5H2,(H,28,30)(H,35,36)(H,31,32,33);6-7,9-10,12-13,16,20,25H,2-5,8H2,1H3/t2*14-,16+;11-,13+;12?,13?,16-,20-/m1111/s1
InChIKeyRUPFWFNQJCBNIE-AAVCVKIHSA-N
XLogP20.77
TPSA397.30 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001904.99
LogP ≤ 520.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Analyze 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone with MolForge

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Related Compounds

[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(5-fluoro-1H-indazol-3-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(2-phenyl-1H-imidazol-5-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-(1,3-thiazol-2-yl)methanone;[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)phenyl]methanone;[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-5-yl)methanone
CID 162287462
3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzamide;3-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)benzoic acid;N-[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-1-methylimidazole-2-carboxamide;1-(1,3-benzothiazol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[3-(1H-imidazol-5-yl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;1-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 157053137
acetic acid;1-(2-acetyl-6-methyl-4-pyridinyl)-5-amino-3-methylpyrazole-4-carboxamide;N-acetyl-3-methyl-1-quinolin-4-ylpyrazole-4-carboxamide;carbon dioxide;1-(7H-cyclopenta[d]pyrimidin-4-yl)-4-methylpyrrole-3-carboxylic acid;bis(N-ethanimidoyl-4-methyl-1-quinolin-3-ylpyrrole-3-carboxamide);1-(3-ethyl-1-quinolin-4-ylpyrazol-4-yl)ethanone;4-(3-methylpyrrol-1-yl)pyridine-2-carboxamide;1-(4-methyl-1-quinolin-4-ylpyrazol-3-yl)ethanone;4-methyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrole-3-carboxylic acid
CID 157449682
1-(6-acetyl-2-methyl-3-pyridinyl)-5-amino-3-methylpyrazole-4-carboxamide;tetrakis(carbon dioxide);1-(7H-cyclopenta[d]pyrimidin-4-yl)-4-methylpyrrole-3-carboxylic acid;tris(1-[4-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanone);N-ethanimidoyl-4-methyl-1-quinolin-4-ylpyrrole-3-carboxamide;1-(3-ethyl-1-quinolin-4-ylpyrazol-4-yl)ethanone;methane;4-(3-methylpyrrol-1-yl)pyridine-2-carboxamide;1-(4-methyl-1-quinolin-4-ylpyrrol-3-yl)ethanone;4-methyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrole-3-carboxylic acid
CID 157727079
4-tert-butyl-6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)isoquinoline;4-(5-tert-butyl-7,8-dihydronaphthalen-2-yl)-1-methylpyrazole;5-(8-tert-butyl-4-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;8-tert-butylimidazo[1,2-a]pyridine-2-carboxylic acid;5-(8-tert-butylisoquinolin-3-yl)-2-methyl-1,3-thiazole;5-tert-butyl-2-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline;6-tert-butyl-2-(1-methylpyrazol-4-yl)-1,3,4,5-tetrahydro-2-benzazepine;4-tert-butyl-2-pyridin-3-yl-1H-benzimidazole
CID 161178660
1-(6-acetyl-2-methyl-3-pyridinyl)-5-amino-3-methylpyrazole-4-carboxamide;tris(carbon dioxide);1-(7H-cyclopenta[d]pyrimidin-4-yl)-4-methylpyrrole-3-carboxylic acid;bis(1-[4-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]ethanone);N-ethanimidoyl-4-methyl-1-quinolin-4-ylpyrrole-3-carboxamide;1-(3-ethyl-1-quinolin-4-ylpyrazol-4-yl)ethanone;methane;4-(3-methylpyrrol-1-yl)pyridine-2-carboxamide;1-(4-methyl-1-quinolin-4-ylpyrrol-3-yl)ethanone;4-methyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrole-3-carboxylic acid
CID 161983617
[4-(2-benzylbenzimidazol-1-yl)piperidin-1-yl]-(4,6-dimethyl-1H-indol-2-yl)methanone;[2-carboxy-1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methyl-[3-(2-oxopyrrolidin-1-yl)propyl]azanium;1-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide;2-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;(3R)-4-methyl-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(2-pyrrolidin-1-ium-1-ylethyl)pentanamide;[4-[2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 162300950
4-tert-butyl-6-(difluoromethyl)-7-(1-methylpyrazol-4-yl)isoquinoline;4-(5-tert-butyl-7,8-dihydronaphthalen-2-yl)-1-methylpyrazole;5-(8-tert-butyl-4-fluoroisoquinolin-3-yl)-N-methylpyridine-2-carboxamide;8-tert-butylimidazo[1,2-a]pyridine-2-carboxylic acid;5-(8-tert-butylisoquinolin-3-yl)-2-methyl-1,3-thiazole;5-tert-butyl-3-methyl-2-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline;5-tert-butyl-2-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline;5-tert-butyl-2-(1-methylpyrazol-4-yl)-1,4-dihydroisoquinolin-3-one;4-tert-butyl-2-pyridin-3-yl-1H-benzimidazole
CID 164093311
5-[6-[[(2S,3S)-3-carboxy-2-bicyclo[2.2.2]octanyl]amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;(2S,3S)-3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 165084299
5-[6-[(3-carboxy-2-bicyclo[2.2.2]octanyl)amino]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]thiophene-2-carboxylic acid;3-[[6-(1-cyclopropylpyrazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[6-[5-[(dimethylamino)methyl]thiophen-2-yl]-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid;3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-(2-methylsulfanyl-1H-imidazol-5-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 165084300

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The IUPAC name of 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone (CID 160733095) is 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone.
What is the SMILES notation for 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The canonical SMILES for 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is CC(=O)[C@@H]1C2CCC(CC2)[C@H]1Cc1cnnc(-c2c[nH]c3c(F)cc(F)cc23)n1.CC(=O)c1nc(C(=O)C[C@@H]2CCC[C@H](Nc3nc(-c4c[nH]c5c(F)cc(F)cc45)nc(C)c3F)C2)cs1.Cc1nc(-c2c[nH]c3c(F)cc(F)cc23)nc(N[C@H]2CCC[C@@H](CC(=O)c3cn(C)cn3)C2)c1F.O=C(C[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)nc(C(=O)O)c2F)C1)c1cnc[nH]1.
What is the InChIKey of 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
The InChIKey is RUPFWFNQJCBNIE-AAVCVKIHSA-N. The full InChI is InChI=1S/C26H24F3N5O2S.C25H25F3N6O.C24H21F3N6O3.C22H22F2N4O/c1-12-22(29)25(34-24(31-12)18-10-30-23-17(18)8-15(27)9-19(23)28)32-16-5-3-4-14(6-16)7-21(36)20-11-37-26(33-20)13(2)35;1-13-22(28)25(33-24(31-13)18-10-29-23-17(18)8-15(26)9-19(23)27)32-16-5-3-4-14(6-16)7-21(35)20-11-34(2)12-30-20;25-12-6-14-15(8-29-20(14)16(26)7-12)22-32-21(24(35)36)19(27)23(33-22)31-13-3-1-2-11(4-13)5-18(34)17-9-28-10-30-17;1-11(29)20-13-4-2-12(3-5-13)16(20)8-15-9-26-28-22(27-15)18-10-25-21-17(18)6-14(23)7-19(21)24/h8-11,14,16,30H,3-7H2,1-2H3,(H,31,32,34);8-12,14,16,29H,3-7H2,1-2H3,(H,31,32,33);6-11,13,29H,1-5H2,(H,28,30)(H,35,36)(H,31,32,33);6-7,9-10,12-13,16,20,25H,2-5,8H2,1H3/t2*14-,16+;11-,13+;12?,13?,16-,20-/m1111/s1.
What are the key properties of 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone?
1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone has a molecular weight of 1904.99 g/mol, XLogP of 20.77, 24 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-1,3-thiazol-4-yl)-2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]ethanone;2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-[[(1S,3R)-3-[2-(1H-imidazol-5-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carboxylic acid;2-[(1R,3S)-3-[[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]-1-(1-methylimidazol-4-yl)ethanone;1-[(2R,3R)-3-[[3-(5,7-difluoro-1H-indol-3-yl)-1,2,4-triazin-5-yl]methyl]-2-bicyclo[2.2.2]octanyl]ethanone is sourced from PubChem (CID 160733095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).