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

C84H116ClF12N13O14 — CID 158963841

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-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

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 (PubChem CID 158963841) has the molecular formula C84H116ClF12N13O14 and a molecular weight of 1795.36 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-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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158963841
• Molecular Formula: C84H116ClF12N13O14
• Molecular Weight: 1795.36 g/mol
• Exact Mass: 1793.83
• IUPAC Name: 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
• SMILES: 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)c2cnccc12.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
• InChI: InChI=1S/C23H26F3N5O3.C19H28F3NO3.C14H20F3NO.C11H17NO4.C9H8N4O3.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;10-9(16)8-5-1-2-11-3-6(5)13(12-8)4-7(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);1-3H,4H2,(H2,10,16)(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
• InChIKey: INAWKEUBJYAJQX-VTIFHPMDSA-N
• XLogP: 14.83
• TPSA: 390.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.36
LogP ≤ 5	14.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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-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?

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-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) 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-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.

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-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?

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-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 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)c2cnccc12.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-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?

The InChIKey is INAWKEUBJYAJQX-VTIFHPMDSA-N. The full InChI is InChI=1S/C23H26F3N5O3.C19H28F3NO3.C14H20F3NO.C11H17NO4.C9H8N4O3.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;10-9(16)8-5-1-2-11-3-6(5)13(12-8)4-7(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);1-3H,4H2,(H2,10,16)(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-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?

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 has a molecular weight of 1795.36 g/mol, XLogP of 14.83, 16 rotatable bonds, 6 hydrogen bond donors, and 20 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-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 is sourced from PubChem (CID 158963841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).