(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one

C109H110F4N26O14S — CID 158023757

IUPAC(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCC(c5nsc(=O)[nH]5)CC4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@@H]5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H28FN7O3S.C27H28FN7O3.2C27H27FN6O4/c1-17(29)39-24-6-4-3-5-20(24)16-36-23-13-19(7-8-22(23)26(37)34(36)2)21-14-30-27(31-15-21)35-11-9-18(10-12-35)25-32-28(38)40-33-25;1-17(28)38-24-6-4-3-5-19(24)15-35-23-11-18(7-8-22(23)25(36)32(35)2)20-12-29-26(30-13-20)33-9-10-34-21(16-33)14-31-27(34)37;2*1-17(28)38-24-6-4-3-5-19(24)14-34-23-11-18(7-8-22(23)25(35)31(34)2)20-12-29-26(30-13-20)32-9-10-33-21(15-32)16-37-27(33)36/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,32,33,38);3-8,11-13,17,21H,9-10,14-16H2,1-2H3,(H,31,37);2*3-8,11-13,17,21H,9-10,14-16H2,1-2H3/t;;2*17?,21-/m..10/s1
InChIKeyFGJCXXXPCLOBRM-XJBBUGTDSA-N
MW2116.31 g/mol
LogP13.18
Rot. Bonds25

About (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one

(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one (PubChem CID 158023757) has the molecular formula C109H110F4N26O14S and a molecular weight of 2116.31 g/mol. Its IUPAC name is (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one.

Molecular Properties

Compound Name(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one
PubChem CID158023757
Molecular FormulaC109H110F4N26O14S
Molecular Weight2116.31 g/mol
Exact Mass2114.84
IUPAC Name(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCC(c5nsc(=O)[nH]5)CC4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@@H]5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C28H28FN7O3S.C27H28FN7O3.2C27H27FN6O4/c1-17(29)39-24-6-4-3-5-20(24)16-36-23-13-19(7-8-22(23)26(37)34(36)2)21-14-30-27(31-15-21)35-11-9-18(10-12-35)25-32-28(38)40-33-25;1-17(28)38-24-6-4-3-5-19(24)15-35-23-11-18(7-8-22(23)25(36)32(35)2)20-12-29-26(30-13-20)33-9-10-34-21(16-33)14-31-27(34)37;2*1-17(28)38-24-6-4-3-5-19(24)14-34-23-11-18(7-8-22(23)25(35)31(34)2)20-12-29-26(30-13-20)32-9-10-33-21(15-32)16-37-27(33)36/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,32,33,38);3-8,11-13,17,21H,9-10,14-16H2,1-2H3,(H,31,37);2*3-8,11-13,17,21H,9-10,14-16H2,1-2H3/t;;2*17?,21-/m..10/s1
InChIKeyFGJCXXXPCLOBRM-XJBBUGTDSA-N
XLogP13.18
TPSA397.89 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.31
LogP ≤ 513.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Analyze (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one with MolForge

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Related Compounds

Tris[2-[4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate
CID 122621106
tris[2-[(2R)-4-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl] phosphate
CID 122621501
1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methyl-6-(2-propan-2-ylpyrimidin-5-yl)indazol-3-one;1-[[2-(difluoromethoxy)-5-morpholin-4-ylphenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[1-[(4-ethyl-3-pyridinyl)methyl]-4-(trifluoromethyl)pyrrol-3-yl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one
CID 157304080
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]phenyl]methyl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(1-hydroxyethyl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-5-fluoro-6-[2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-2-methylindazol-3-one;6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1-[[1-[(4-methoxy-2H-pyrrol-5-yl)methyl]-4-(trifluoromethyl)pyrrol-3-yl]methyl]-2-methylindazol-3-one;6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methyl-1-[[1-(pyridin-3-ylmethyl)-4-(trifluoromethyl)pyrrol-3-yl]methyl]indazol-3-one
CID 157366380
6-[2-[(2R)-4-acetyl-2-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(3,6-dimethyl-2-pyridinyl)methyl]-2-methylindazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(3,6-dimethyl-2-pyridinyl)methyl]-2-methylpyrazolo[3,4-b]pyridin-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[3-(1-fluoroethoxy)-6-methyl-2-pyridinyl]methyl]-2-methylindazol-3-one;(8aS)-7-[5-[2-methyl-1-[[1-methyl-4-(trifluoromethyl)pyrazol-3-yl]methyl]-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-hydroxyphenyl)methyl]-2-methyl-3-oxoindazole-7-carbonitrile
CID 157862665
N-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-5-phenyl-3-pyridinyl]formamide;3-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;4-[6-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-3-pyridinyl]benzamide;5-[2-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide;2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-5-phenylpyridine-3-carboxamide;4-[6-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]-3-pyridinyl]benzamide;3-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]benzamide;5-[2-[4-[3-(5-isocyano-1H-indol-3-yl)propyl]piperazin-1-yl]pyrimidin-5-yl]-2-(2,2,3-trifluorobutoxy)benzamide
CID 158246335
4-[[4-[[4-(3,5-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(3-oxo-4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-4-[[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenyl]methoxy]-3H-isoindol-1-one;hydrochloride
CID 158249133
1-(1-benzoylpiperidin-3-yl)-6-[(2-ethoxyphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-(2-methylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-benzoylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-prop-1-en-2-ylpiperidin-3-yl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;1-(1-prop-1-en-2-ylpiperidin-3-yl)-6-[2-(trifluoromethyl)butyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 158878915
(8aR)-7-[5-[2-methyl-1-[[6-methyl-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;1-[5-[1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]pyrrolidine-3-carboxamide;4-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-4-hydroxypiperidine-1-carbaldehyde;6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[[6-methyl-3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-3-one;6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[[6-methyl-3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-3-one
CID 159184212
[2-[[(4,6-Dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159761753
CID 159970954
CID 159970954
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(1-acetyl-4-methylpyrrol-3-yl)methyl]-2-methylindazol-3-one;(8aS)-7-[5-[2-methyl-1-[[1-methyl-4-(trifluoromethyl)pyrrol-3-yl]methyl]-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;6-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-1-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-chloro-5-(3,3-dimethylbutyl)phenyl]methyl]-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 159999923

Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one?
The IUPAC name of (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one (CID 158023757) is (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one.
What is the SMILES notation for (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one?
The canonical SMILES for (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCC(c5nsc(=O)[nH]5)CC4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)NCC5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@@H]5C4)nc3)ccc2c(=O)n1C.CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(N4CCN5C(=O)OC[C@H]5C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one?
The InChIKey is FGJCXXXPCLOBRM-XJBBUGTDSA-N. The full InChI is InChI=1S/C28H28FN7O3S.C27H28FN7O3.2C27H27FN6O4/c1-17(29)39-24-6-4-3-5-20(24)16-36-23-13-19(7-8-22(23)26(37)34(36)2)21-14-30-27(31-15-21)35-11-9-18(10-12-35)25-32-28(38)40-33-25;1-17(28)38-24-6-4-3-5-19(24)15-35-23-11-18(7-8-22(23)25(36)32(35)2)20-12-29-26(30-13-20)33-9-10-34-21(16-33)14-31-27(34)37;2*1-17(28)38-24-6-4-3-5-19(24)14-34-23-11-18(7-8-22(23)25(35)31(34)2)20-12-29-26(30-13-20)32-9-10-33-21(15-32)16-37-27(33)36/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,32,33,38);3-8,11-13,17,21H,9-10,14-16H2,1-2H3,(H,31,37);2*3-8,11-13,17,21H,9-10,14-16H2,1-2H3/t;;2*17?,21-/m..10/s1.
What are the key properties of (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one?
(8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one has a molecular weight of 2116.31 g/mol, XLogP of 13.18, 25 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;(8aR)-7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one;7-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;3-[1-[5-[1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]piperidin-4-yl]-4H-1,2,4-thiadiazol-5-one is sourced from PubChem (CID 158023757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).