6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

C137H153F5N26O16 — CID 157479006

IUPAC6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)CC1.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)C[C@H]1CO.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(C(C)(C)CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@@H]5CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@H]5CO)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C29H33FN6O4.C28H31FN6O3.2C27H30FN5O3.C26H29FN4O3/c1-18-5-8-27(40-19(2)30)22(11-18)15-36-26-12-21(6-7-25(26)28(39)33(36)4)23-13-31-29(32-14-23)34-9-10-35(20(3)38)24(16-34)17-37;1-18-5-8-26(38-19(2)29)22(13-18)17-35-25-14-21(6-7-24(25)27(37)32(35)4)23-15-30-28(31-16-23)34-11-9-33(10-12-34)20(3)36;2*1-17-6-9-25(36-18(2)28)20(11-17)15-33-24-12-19(7-8-23(24)26(35)31(33)3)21-13-29-27(30-14-21)32-10-4-5-22(32)16-34;1-16-6-9-23(34-17(2)27)19(10-16)14-31-22-11-18(7-8-21(22)24(33)30(31)5)20-12-28-25(29-13-20)26(3,4)15-32/h5-8,11-14,19,24,37H,9-10,15-17H2,1-4H3;5-8,13-16,19H,9-12,17H2,1-4H3;2*6-9,11-14,18,22,34H,4-5,10,15-16H2,1-3H3;6-13,17,32H,14-15H2,1-5H3/t19?,24-;;2*18?,22-;/m0.10./s1
InChIKeyBVXZRLDRIPLLND-OAQIQQINSA-N
MW2514.89 g/mol
LogP18.13
Rot. Bonds34

About 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one

6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (PubChem CID 157479006) has the molecular formula C137H153F5N26O16 and a molecular weight of 2514.89 g/mol. Its IUPAC name is 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.

Molecular Properties

Compound Name6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
PubChem CID157479006
Molecular FormulaC137H153F5N26O16
Molecular Weight2514.89 g/mol
Exact Mass2513.19
IUPAC Name6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)CC1.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)C[C@H]1CO.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(C(C)(C)CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@@H]5CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@H]5CO)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C29H33FN6O4.C28H31FN6O3.2C27H30FN5O3.C26H29FN4O3/c1-18-5-8-27(40-19(2)30)22(11-18)15-36-26-12-21(6-7-25(26)28(39)33(36)4)23-13-31-29(32-14-23)34-9-10-35(20(3)38)24(16-34)17-37;1-18-5-8-26(38-19(2)29)22(13-18)17-35-25-14-21(6-7-24(25)27(37)32(35)4)23-15-30-28(31-16-23)34-11-9-33(10-12-34)20(3)36;2*1-17-6-9-25(36-18(2)28)20(11-17)15-33-24-12-19(7-8-23(24)26(35)31(33)3)21-13-29-27(30-14-21)32-10-4-5-22(32)16-34;1-16-6-9-23(34-17(2)27)19(10-16)14-31-22-11-18(7-8-21(22)24(33)30(31)5)20-12-28-25(29-13-20)26(3,4)15-32/h5-8,11-14,19,24,37H,9-10,15-17H2,1-4H3;5-8,13-16,19H,9-12,17H2,1-4H3;2*6-9,11-14,18,22,34H,4-5,10,15-16H2,1-3H3;6-13,17,32H,14-15H2,1-5H3/t19?,24-;;2*18?,22-;/m0.10./s1
InChIKeyBVXZRLDRIPLLND-OAQIQQINSA-N
XLogP18.13
TPSA444.20 Ų
H-Bond Donors4
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002514.89
LogP ≤ 518.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1040

Analyze 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one with MolForge

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Related Compounds

(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)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
CID 122620819
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
CID 122620977
6-[2-(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
CID 122620978
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
(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)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
CID 134363009
7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)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
CID 134363013
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
(2-Fluoro-6-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(5-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-methyl-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158546925

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The IUPAC name of 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one (CID 157479006) is 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one.
What is the SMILES notation for 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The canonical SMILES for 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)CC1.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5cc(C)ccc5OC(C)F)c4c3)cn2)C[C@H]1CO.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(C(C)(C)CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@@H]5CO)nc4)ccc3c(=O)n2C)c1.Cc1ccc(OC(C)F)c(Cn2c3cc(-c4cnc(N5CCC[C@H]5CO)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
The InChIKey is BVXZRLDRIPLLND-OAQIQQINSA-N. The full InChI is InChI=1S/C29H33FN6O4.C28H31FN6O3.2C27H30FN5O3.C26H29FN4O3/c1-18-5-8-27(40-19(2)30)22(11-18)15-36-26-12-21(6-7-25(26)28(39)33(36)4)23-13-31-29(32-14-23)34-9-10-35(20(3)38)24(16-34)17-37;1-18-5-8-26(38-19(2)29)22(13-18)17-35-25-14-21(6-7-24(25)27(37)32(35)4)23-15-30-28(31-16-23)34-11-9-33(10-12-34)20(3)36;2*1-17-6-9-25(36-18(2)28)20(11-17)15-33-24-12-19(7-8-23(24)26(35)31(33)3)21-13-29-27(30-14-21)32-10-4-5-22(32)16-34;1-16-6-9-23(34-17(2)27)19(10-16)14-31-22-11-18(7-8-21(22)24(33)30(31)5)20-12-28-25(29-13-20)26(3,4)15-32/h5-8,11-14,19,24,37H,9-10,15-17H2,1-4H3;5-8,13-16,19H,9-12,17H2,1-4H3;2*6-9,11-14,18,22,34H,4-5,10,15-16H2,1-3H3;6-13,17,32H,14-15H2,1-5H3/t19?,24-;;2*18?,22-;/m0.10./s1.
What are the key properties of 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one?
6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one has a molecular weight of 2514.89 g/mol, XLogP of 18.13, 34 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S)-4-acetyl-3-(hydroxymethyl)piperazin-1-yl]pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;6-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one;1-[[2-(1-fluoroethoxy)-5-methylphenyl]methyl]-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one is sourced from PubChem (CID 157479006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).