1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride

C85H117ClF12N12O14 — CID 158648615

IUPAC1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1CCC[C@H](C(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2CCC[C@H](C(F)(F)F)C2)c2cnccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.N[C@@H]1CCC[C@H](C(F)(F)F)C1.O=C(C[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C23H26F3N5O3.C19H28F3NO3.C14H20F3NO.C11H17NO4.C10H9N3O3.C7H12F3N.CH4.ClH/c24-23(25,26)14-3-1-2-12(6-14)7-19(32)17-9-13-8-16(13)31(17)20(33)11-30-18-10-28-5-4-15(18)21(29-30)22(27)34;1-18(2,3)26-17(25)23-14-9-12(14)10-15(23)16(24)8-11-5-4-6-13(7-11)19(20,21)22;15-14(16,17)10-3-1-2-8(4-10)5-13(19)12-7-9-6-11(9)18-12;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-7(9,10)5-2-1-3-6(11)4-5;;/h4-5,10,12-14,16-17H,1-3,6-9,11H2,(H2,27,34);11-15H,4-10H2,1-3H3;8-12,18H,1-7H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);5-6H,1-4,11H2;1H4;1H/t12-,13-,14+,16-,17+;11-,12-,13+,14-,15+;8-,9-,10+,11-,12+;6-,7-,8+;;5-,6+;;/m1111.0../s1
InChIKeyUPNZZZJVMYWKAS-VTIFHPMDSA-N
MW1794.37 g/mol
LogP15.44
Rot. Bonds16

About 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride

1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride (PubChem CID 158648615) has the molecular formula C85H117ClF12N12O14 and a molecular weight of 1794.37 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride
PubChem CID158648615
Molecular FormulaC85H117ClF12N12O14
Molecular Weight1794.37 g/mol
Exact Mass1792.83
IUPAC Name1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1CCC[C@H](C(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2CCC[C@H](C(F)(F)F)C2)c2cnccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.N[C@@H]1CCC[C@H](C(F)(F)F)C1.O=C(C[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C23H26F3N5O3.C19H28F3NO3.C14H20F3NO.C11H17NO4.C10H9N3O3.C7H12F3N.CH4.ClH/c24-23(25,26)14-3-1-2-12(6-14)7-19(32)17-9-13-8-16(13)31(17)20(33)11-30-18-10-28-5-4-15(18)21(29-30)22(27)34;1-18(2,3)26-17(25)23-14-9-12(14)10-15(23)16(24)8-11-5-4-6-13(7-11)19(20,21)22;15-14(16,17)10-3-1-2-8(4-10)5-13(19)12-7-9-6-11(9)18-12;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-7(9,10)5-2-1-3-6(11)4-5;;/h4-5,10,12-14,16-17H,1-3,6-9,11H2,(H2,27,34);11-15H,4-10H2,1-3H3;8-12,18H,1-7H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);5-6H,1-4,11H2;1H4;1H/t12-,13-,14+,16-,17+;11-,12-,13+,14-,15+;8-,9-,10+,11-,12+;6-,7-,8+;;5-,6+;;/m1111.0../s1
InChIKeyUPNZZZJVMYWKAS-VTIFHPMDSA-N
XLogP15.44
TPSA377.96 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.37
LogP ≤ 515.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

5-[2-[(1S)-1-[[(2S)-2-(3-acetylindol-1-yl)butanoyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-4-methyl-2-[3-(trifluoromethyl)pyrazol-1-yl]pentanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2S)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[(2R)-2-[4-(trifluoromethyl)pyrazol-1-yl]butanoyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157579703
CID 157668155
CID 157668155
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[3-methoxy-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[3-methoxy-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;1-[2-[(1R,3S,5R)-3-[2-[3-methoxy-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 157826574
tert-butyl 3-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyrrolidine-1-carboxylate;(7S)-N-[(1-methylpyrazol-4-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1-methylpyrrol-2-yl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-(2-piperidin-1-ylethyl)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(4-propanoylcyclohexyl)methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-7-propan-2-yl-N-(pyridin-2-ylmethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
CID 158680472
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-1-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one;tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 158823421
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-5,5-dimethylhexan-1-one;tert-butyl (1R,3S,5R)-3-(5,5-dimethylhexanoyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;3,3-dimethylbutan-1-amine;1-[2-[(1R,3S,5R)-3-(5,5-dimethylhexanoyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;2,2,2-trifluoroacetaldehyde
CID 158839583
CID 158959912
CID 158959912
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylpyrazolo[5,4-c]pyridin-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride
CID 158963841
(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,6-dihydro-4H-indazol-7-one;tert-butyl 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-fluoro-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,3-c]pyridin-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 158996701
5-[2-[(1S)-1-[2-(3-acetylindazol-1-yl)butanoylamino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-1-[[2-(4,6-difluoroindol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-N-methylbenzamide;(4R)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)-4-[3-(2-methylidene-1,3-dihydroindol-5-yl)-2-pyridinyl]pentan-2-one;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 159008446
CID 159094807
CID 159094807
tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-4-oxopyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 159421226

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride?
The IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride (CID 158648615) is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride is C.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)C[C@@H]1CCC[C@H](C(F)(F)F)C1.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.Cl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)C[C@@H]2CCC[C@H](C(F)(F)F)C2)c2cnccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.N[C@@H]1CCC[C@H](C(F)(F)F)C1.O=C(C[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride?
The InChIKey is UPNZZZJVMYWKAS-VTIFHPMDSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C19H28F3NO3.C14H20F3NO.C11H17NO4.C10H9N3O3.C7H12F3N.CH4.ClH/c24-23(25,26)14-3-1-2-12(6-14)7-19(32)17-9-13-8-16(13)31(17)20(33)11-30-18-10-28-5-4-15(18)21(29-30)22(27)34;1-18(2,3)26-17(25)23-14-9-12(14)10-15(23)16(24)8-11-5-4-6-13(7-11)19(20,21)22;15-14(16,17)10-3-1-2-8(4-10)5-13(19)12-7-9-6-11(9)18-12;1-11(2,3)16-10(15)12-7-4-6(7)5-8(12)9(13)14;11-10(16)9-6-3-1-2-4-7(6)13(12-9)5-8(14)15;8-7(9,10)5-2-1-3-6(11)4-5;;/h4-5,10,12-14,16-17H,1-3,6-9,11H2,(H2,27,34);11-15H,4-10H2,1-3H3;8-12,18H,1-7H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);5-6H,1-4,11H2;1H4;1H/t12-,13-,14+,16-,17+;11-,12-,13+,14-,15+;8-,9-,10+,11-,12+;6-,7-,8+;;5-,6+;;/m1111.0../s1.
What are the key properties of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride?
1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride has a molecular weight of 1794.37 g/mol, XLogP of 15.44, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;cis-(1R,3S)-3-(trifluoromethyl)cyclohexan-1-amine;methane;(1R,3S,5R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid;1-[2-oxo-2-[(1R,3S,5R)-3-[2-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]acetyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 158648615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).