(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C176H147FN28O6S2 — CID 158108152

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.Cc1cc(-c2ccc(-n3nc(-c4cccnc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C32H28N4O.C31H25FN4O.C31H26N4O.C30H26N6O.2C26H21N5OS/c1-21-28-18-17-27-30(32(28,2)19-24(20-33)29(21)37)36(35-31(27)34-25-11-7-4-8-12-25)26-15-13-23(14-16-26)22-9-5-3-6-10-22;1-19-27-13-12-26-28(21-6-4-3-5-7-21)35-36(30(26)31(27,2)15-23(16-33)29(19)37)25-10-8-20(9-11-25)22-14-24(32)18-34-17-22;1-20-26-15-14-25-28(22-11-7-4-8-12-22)34-35(30(25)31(26,2)17-24(18-32)29(20)36)27-16-13-23(19-33-27)21-9-5-3-6-10-21;1-18-13-22(17-33-34-18)20-6-8-24(9-7-20)36-29-25(27(35-36)21-5-4-12-32-16-21)10-11-26-19(2)28(37)23(15-31)14-30(26,29)3;1-15-18-11-10-17-22(20-8-5-6-12-28-20)30-31(25-29-19-7-3-4-9-21(19)33-25)24(17)26(18,2)13-16(14-27)23(15)32;1-15-19-10-9-18-22(16-6-5-11-28-14-16)30-31(25-29-20-7-3-4-8-21(20)33-25)24(18)26(19,2)12-17(13-27)23(15)32/h3-16,19,21,28H,17-18H2,1-2H3,(H,34,35);3-11,14-15,17-19,27H,12-13H2,1-2H3;3-13,16-17,19-20,26H,14-15H2,1-2H3;4-9,12-14,16-17,19,26H,10-11H2,1-3H3;3-9,12-13,15,18H,10-11H2,1-2H3;3-8,11-12,14-15,19H,9-10H2,1-2H3/t21-,28-,32-;19-,27-,31-;20-,26-,31-;19-,26-,30-;15-,18-,26-;15-,19-,26-/m111111/s1
InChIKeyFQBYFTVPEWJFMC-TVEIPXNHSA-N
MW2833.43 g/mol
LogP34.35
Rot. Bonds17

About (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 158108152) has the molecular formula C176H147FN28O6S2 and a molecular weight of 2833.43 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID158108152
Molecular FormulaC176H147FN28O6S2
Molecular Weight2833.43 g/mol
Exact Mass2831.15
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.Cc1cc(-c2ccc(-n3nc(-c4cccnc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C32H28N4O.C31H25FN4O.C31H26N4O.C30H26N6O.2C26H21N5OS/c1-21-28-18-17-27-30(32(28,2)19-24(20-33)29(21)37)36(35-31(27)34-25-11-7-4-8-12-25)26-15-13-23(14-16-26)22-9-5-3-6-10-22;1-19-27-13-12-26-28(21-6-4-3-5-7-21)35-36(30(26)31(27,2)15-23(16-33)29(19)37)25-10-8-20(9-11-25)22-14-24(32)18-34-17-22;1-20-26-15-14-25-28(22-11-7-4-8-12-22)34-35(30(25)31(26,2)17-24(18-32)29(20)36)27-16-13-23(19-33-27)21-9-5-3-6-10-21;1-18-13-22(17-33-34-18)20-6-8-24(9-7-20)36-29-25(27(35-36)21-5-4-12-32-16-21)10-11-26-19(2)28(37)23(15-31)14-30(26,29)3;1-15-18-11-10-17-22(20-8-5-6-12-28-20)30-31(25-29-19-7-3-4-9-21(19)33-25)24(17)26(18,2)13-16(14-27)23(15)32;1-15-19-10-9-18-22(16-6-5-11-28-14-16)30-31(25-29-20-7-3-4-8-21(20)33-25)24(18)26(19,2)12-17(13-27)23(15)32/h3-16,19,21,28H,17-18H2,1-2H3,(H,34,35);3-11,14-15,17-19,27H,12-13H2,1-2H3;3-13,16-17,19-20,26H,14-15H2,1-2H3;4-9,12-14,16-17,19,26H,10-11H2,1-3H3;3-9,12-13,15,18H,10-11H2,1-2H3;3-8,11-12,14-15,19H,9-10H2,1-2H3/t21-,28-,32-;19-,27-,31-;20-,26-,31-;19-,26-,30-;15-,18-,26-;15-,19-,26-/m111111/s1
InChIKeyFQBYFTVPEWJFMC-TVEIPXNHSA-N
XLogP34.35
TPSA480.12 Ų
H-Bond Donors1
H-Bond Acceptors36
Rotatable Bonds17
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002833.43
LogP ≤ 534.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1036

Analyze (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Related Compounds

3-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;N-ethyl-2-fluoro-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2-fluoro-N-methyl-4-[3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[1-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-1,3-benzothiazole;6-[[6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 159522818
(5aR,6R,9aS)-1-[5-[[(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-cyano-9a-methyl-7-oxo-3-pyrimidin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]methyl]-1,3-benzothiazol-2-yl]-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 156378952
(5aR,6R,9aS)-3-anilino-8-isocyano-6,9a-dimethyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-8-isocyano-6,9a-dimethyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157190564
1-Methyl-4-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-c]pyridine;5-propan-2-yl-2-pyridin-2-ylpyrimidine;5-propan-2-yl-2-pyridin-3-ylpyrimidine;5-propan-2-yl-2-pyridin-4-ylpyrimidine;3-(5-propan-2-ylpyrimidin-2-yl)benzamide;2-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;3-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;6-(5-propan-2-ylpyrimidin-2-yl)-1,3-benzothiazole;4-(5-propan-2-ylpyrimidin-2-yl)-1,3-dihydroindol-2-one;1-(5-propan-2-ylpyrimidin-2-yl)indazole;5-propan-2-yl-2-pyrimidin-5-ylpyrimidine;1-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine
CID 157306332
5,7-difluoro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;2-fluoro-N-methyl-4-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;7-fluoro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[1-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-1,3-benzothiazole;7-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 157809550
2-(3,4-Difluorophenyl)-5-propan-2-ylpyrimidine;1-methyl-4-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine;5-propan-2-yl-2-pyridin-2-ylpyrimidine;5-propan-2-yl-2-pyridin-3-ylpyrimidine;5-propan-2-yl-2-pyridin-4-ylpyrimidine;3-(5-propan-2-ylpyrimidin-2-yl)benzamide;2-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;3-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;4-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;6-(5-propan-2-ylpyrimidin-2-yl)-1,3-benzothiazole;4-(5-propan-2-ylpyrimidin-2-yl)-1,3-dihydroindol-2-one;1-(5-propan-2-ylpyrimidin-2-yl)indazole;5-propan-2-yl-2-pyrimidin-5-ylpyrimidine;1-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine
CID 158453687
6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazol-3-amine;6-tert-butyl-1H-indazol-3-amine;5-tert-butyl-1H-indazole;6-tert-butyl-1H-indazole;6-tert-butylisoquinolin-3-amine;6-tert-butylisoquinoline;5-tert-butyl-N-methyl-1H-indazol-3-amine;6-tert-butyl-1-methylindazol-3-amine;5-tert-butyl-3-methyl-2H-indazole;6-tert-butyl-N-methylisoquinolin-3-amine;2-tert-butyl-1,6-naphthyridine;6-tert-butylphthalazine;6-tert-butyl-2H-phthalazin-1-one;2-tert-butyl-[1,3]thiazolo[5,4-c]pyridine;2-tert-butylthieno[2,3-c]pyridine;methane
CID 158600204
1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2,6-bis(methylamino)-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-5-[[4-methyl-2-(methylamino)-6-[(2-oxo-1,3-dihydroindol-6-yl)amino]-3-pyridinyl]diazenyl]pyrazole-4-carbonitrile;5-[[2,4-diamino-6-(5-aminopentylamino)pyrimidin-5-yl]diazenyl]-1-pyrimidin-2-ylpyrazole-4-carbonitrile;5-[[2,4-diamino-6-(methylamino)pyrimidin-5-yl]diazenyl]-1-(2,6-diaminopyrimidin-4-yl)pyrazole-4-carbonitrile;methane;5-[[4-methyl-2-(methylamino)-6-pyrrolidin-1-yl-3-pyridinyl]diazenyl]-1-[2-oxo-6-[(6-oxo-1H-1,3,5-triazin-2-yl)methyl]-1H-1,3,5-triazin-4-yl]pyrazole-4-carbonitrile;2-methyl-1-methylideneguanidine
CID 158817050
4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;5,7-difluoro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[(5,7-difluoroquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;2-fluoro-N-methyl-4-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[1-[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-1,3-benzothiazole;7-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;3-[3-[(7-methylquinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
CID 158994332
CID 160105845
CID 160105845
3-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-ethyl-2-fluorobenzamide;4-[3-(1,3-benzothiazol-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-propan-2-ylbenzamide;6-[[6-(3,5-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzothiazole;8-fluoro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzothiazole;8-methyl-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-1,3-benzothiazole
CID 160155900
1-Methyl-4-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-c]pyridine;5-propan-2-yl-2-pyridin-2-ylpyrimidine;5-propan-2-yl-2-pyridin-3-ylpyrimidine;5-propan-2-yl-2-pyridin-4-ylpyrimidine;3-(5-propan-2-ylpyrimidin-2-yl)benzamide;2-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;3-(5-propan-2-ylpyrimidin-2-yl)benzonitrile;6-(5-propan-2-ylpyrimidin-2-yl)-1,3-benzothiazole;4-(5-propan-2-ylpyrimidin-2-yl)-1,3-dihydroindol-2-one;1-(5-propan-2-ylpyrimidin-2-yl)pyrazolo[5,4-b]pyridine;5-propan-2-yl-2-pyrimidin-5-ylpyrimidine;1-(5-propan-2-ylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine
CID 160773609

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 158108152) is (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4ccccc4)cn3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccc4)nn3-c3ccc(-c4cncc(F)c4)cc3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4ccccn4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3nc4ccccc4s3)CC[C@H]12.C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3c(c(Nc4ccccc4)nn3-c3ccc(-c4ccccc4)cc3)CC[C@H]12.Cc1cc(-c2ccc(-n3nc(-c4cccnc4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is FQBYFTVPEWJFMC-TVEIPXNHSA-N. The full InChI is InChI=1S/C32H28N4O.C31H25FN4O.C31H26N4O.C30H26N6O.2C26H21N5OS/c1-21-28-18-17-27-30(32(28,2)19-24(20-33)29(21)37)36(35-31(27)34-25-11-7-4-8-12-25)26-15-13-23(14-16-26)22-9-5-3-6-10-22;1-19-27-13-12-26-28(21-6-4-3-5-7-21)35-36(30(26)31(27,2)15-23(16-33)29(19)37)25-10-8-20(9-11-25)22-14-24(32)18-34-17-22;1-20-26-15-14-25-28(22-11-7-4-8-12-22)34-35(30(25)31(26,2)17-24(18-32)29(20)36)27-16-13-23(19-33-27)21-9-5-3-6-10-21;1-18-13-22(17-33-34-18)20-6-8-24(9-7-20)36-29-25(27(35-36)21-5-4-12-32-16-21)10-11-26-19(2)28(37)23(15-31)14-30(26,29)3;1-15-18-11-10-17-22(20-8-5-6-12-28-20)30-31(25-29-19-7-3-4-9-21(19)33-25)24(17)26(18,2)13-16(14-27)23(15)32;1-15-19-10-9-18-22(16-6-5-11-28-14-16)30-31(25-29-20-7-3-4-8-21(20)33-25)24(18)26(19,2)12-17(13-27)23(15)32/h3-16,19,21,28H,17-18H2,1-2H3,(H,34,35);3-11,14-15,17-19,27H,12-13H2,1-2H3;3-13,16-17,19-20,26H,14-15H2,1-2H3;4-9,12-14,16-17,19,26H,10-11H2,1-3H3;3-9,12-13,15,18H,10-11H2,1-2H3;3-8,11-12,14-15,19H,9-10H2,1-2H3/t21-,28-,32-;19-,27-,31-;20-,26-,31-;19-,26-,30-;15-,18-,26-;15-,19-,26-/m111111/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 2833.43 g/mol, XLogP of 34.35, 17 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(5-phenyl-2-pyridinyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-3-anilino-6,9a-dimethyl-7-oxo-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-(1,3-benzothiazol-2-yl)-6,9a-dimethyl-7-oxo-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile;(5aR,6R,9aS)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-6,9a-dimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 158108152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).