6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one

C117H121ClF4N26O10 — CID 159066359

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(CC5=CCC=C5C)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C.CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N[C@@H]5CCN(C)C(=O)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C32H31F2N7O3.C31H30ClN7O2.C28H30F2N6O3.C26H30N6O2/c1-21-18-38(13-14-39(21)22(2)42)32-36-16-26(17-37-32)24-7-8-27-28(15-24)40(20-25-5-3-4-6-29(25)44-31(33)34)41(30(27)43)19-23-9-11-35-12-10-23;1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23;1-4-17-5-8-24(39-27(29)30)19(11-17)16-36-23-12-18(6-7-22(23)26(38)35(36)3)20-14-31-28(32-15-20)33-21-9-10-34(2)25(37)13-21;1-17-6-5-7-21(17)16-32-24-12-20(8-9-23(24)25(34)29(32)4)22-13-27-26(28-14-22)30-10-11-31(19(3)33)18(2)15-30/h3-12,15-17,21,31H,13-14,18-20H2,1-2H3;3-12,15-17,21H,13-14,18-20H2,1-2H3;5-8,11-12,14-15,21,27H,4,9-10,13,16H2,1-3H3,(H,31,32,33);6-9,12-14,18H,5,10-11,15-16H2,1-4H3/t3*21-;18-/m1111/s1
InChIKeyJZCFNJZYBCYUBH-PNAYBZLBSA-N
MW2162.87 g/mol
LogP16.04
Rot. Bonds26

About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one (PubChem CID 159066359) has the molecular formula C117H121ClF4N26O10 and a molecular weight of 2162.87 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one
PubChem CID159066359
Molecular FormulaC117H121ClF4N26O10
Molecular Weight2162.87 g/mol
Exact Mass2160.94
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(CC5=CCC=C5C)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C.CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N[C@@H]5CCN(C)C(=O)C5)nc4)ccc3c(=O)n2C)c1
InChIInChI=1S/C32H31F2N7O3.C31H30ClN7O2.C28H30F2N6O3.C26H30N6O2/c1-21-18-38(13-14-39(21)22(2)42)32-36-16-26(17-37-32)24-7-8-27-28(15-24)40(20-25-5-3-4-6-29(25)44-31(33)34)41(30(27)43)19-23-9-11-35-12-10-23;1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23;1-4-17-5-8-24(39-27(29)30)19(11-17)16-36-23-12-18(6-7-22(23)26(38)35(36)3)20-14-31-28(32-15-20)33-21-9-10-34(2)25(37)13-21;1-17-6-5-7-21(17)16-32-24-12-20(8-9-23(24)25(34)29(32)4)22-13-27-26(28-14-22)30-10-11-31(19(3)33)18(2)15-30/h3-12,15-17,21,31H,13-14,18-20H2,1-2H3;3-12,15-17,21H,13-14,18-20H2,1-2H3;5-8,11-12,14-15,21,27H,4,9-10,13,16H2,1-3H3,(H,31,32,33);6-9,12-14,18H,5,10-11,15-16H2,1-4H3/t3*21-;18-/m1111/s1
InChIKeyJZCFNJZYBCYUBH-PNAYBZLBSA-N
XLogP16.04
TPSA358.07 Ų
H-Bond Donors1
H-Bond Acceptors32
Rotatable Bonds26
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002162.87
LogP ≤ 516.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1032

Analyze 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

(8aS)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620648
7-[5-[1-[[2-(Difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 122620650
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
(8aR)-7-[5-[1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 134363014
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
(8aS)-7-[5-[1-[[5-chloro-2-(1,1-difluoroethyl)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[1-[(5-chloro-1,3-dihydro-2-benzofuran-4-yl)methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)phenyl]methyl]-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[2-methyl-1-[[5-methyl-2-(trifluoromethyl)-3-pyridinyl]methyl]-3-oxoindazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;(8aS)-7-[5-[2-methyl-3-oxo-1-[[2-(trifluoromethyl)-3-pyridinyl]methyl]indazol-6-yl]pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 157420323
N-[6-amino-5-(5-chloro-2-fluorophenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(5-chloro-2-methoxyphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-(1,1-difluoroethyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[3-(2H-pyrrol-3-yl)phenyl]-2-pyridinyl]-4-methylbenzamide;tert-butyl 2-[2-amino-6-[(4-methylbenzoyl)amino]-3-pyridinyl]pyrrole-1-carboxylate
CID 158090847
N-[6-amino-5-(5-chloro-2-methoxyphenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-(1-methylindol-2-yl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-(1,1-difluoroethyl)benzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[3-(2H-pyrrol-3-yl)phenyl]-2-pyridinyl]-4-methylbenzamide;tert-butyl 2-[2-amino-6-[(4-methylbenzoyl)amino]-3-pyridinyl]pyrrole-1-carboxylate
CID 158204034
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
N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-methoxy-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(propan-2-ylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(2,2,2-trifluoroethylamino)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158924573

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one (CID 159066359) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(CC5=CCC=C5C)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C.CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5OC(F)F)c4c3)cn2)C[C@H]1C.CCc1ccc(OC(F)F)c(Cn2c3cc(-c4cnc(N[C@@H]5CCN(C)C(=O)C5)nc4)ccc3c(=O)n2C)c1.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one?
The InChIKey is JZCFNJZYBCYUBH-PNAYBZLBSA-N. The full InChI is InChI=1S/C32H31F2N7O3.C31H30ClN7O2.C28H30F2N6O3.C26H30N6O2/c1-21-18-38(13-14-39(21)22(2)42)32-36-16-26(17-37-32)24-7-8-27-28(15-24)40(20-25-5-3-4-6-29(25)44-31(33)34)41(30(27)43)19-23-9-11-35-12-10-23;1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23;1-4-17-5-8-24(39-27(29)30)19(11-17)16-36-23-12-18(6-7-22(23)26(38)35(36)3)20-14-31-28(32-15-20)33-21-9-10-34(2)25(37)13-21;1-17-6-5-7-21(17)16-32-24-12-20(8-9-23(24)25(34)29(32)4)22-13-27-26(28-14-22)30-10-11-31(19(3)33)18(2)15-30/h3-12,15-17,21,31H,13-14,18-20H2,1-2H3;3-12,15-17,21H,13-14,18-20H2,1-2H3;5-8,11-12,14-15,21,27H,4,9-10,13,16H2,1-3H3,(H,31,32,33);6-9,12-14,18H,5,10-11,15-16H2,1-4H3/t3*21-;18-/m1111/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one has a molecular weight of 2162.87 g/mol, XLogP of 16.04, 26 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[[2-(difluoromethoxy)phenyl]methyl]-2-(pyridin-4-ylmethyl)indazol-3-one;6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(5-methylcyclopenta-1,4-dien-1-yl)methyl]indazol-3-one;1-[[2-(difluoromethoxy)-5-ethylphenyl]methyl]-2-methyl-6-[2-[[(4R)-1-methyl-2-oxopiperidin-4-yl]amino]pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 159066359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).