1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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

C86H87Cl2F16N11O18 — CID 159273702

About 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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

1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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 (PubChem CID 159273702) has the molecular formula C86H87Cl2F16N11O18 and a molecular weight of 1937.57 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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
• PubChem CID: 159273702
• Molecular Formula: C86H87Cl2F16N11O18
• Molecular Weight: 1937.57 g/mol
• Exact Mass: 1935.54
• IUPAC Name: 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Cc1cccc(OC(F)(F)F)c1F.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.ClCCl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.Nc1cccc(OC(F)(F)F)c1F.O=C(Cc1cccc(OC(F)(F)F)c1F)[C@@H]1C[C@H]2C[C@H]2N1
• InChI: InChI=1S/C24H20F4N4O4.C19H21F4NO4.C14H13F4NO2.C11H17NO4.C10H9N3O3.C7H5F4NO.CH2Cl2/c25-21-12(4-3-7-19(21)36-24(26,27)28)10-18(33)17-9-13-8-16(13)32(17)20(34)11-31-15-6-2-1-5-14(15)22(30-31)23(29)35;1-18(2,3)28-17(26)24-12-7-11(12)8-13(24)14(25)9-10-5-4-6-15(16(10)20)27-19(21,22)23;15-13-7(2-1-3-12(13)21-14(16,17)18)6-11(20)10-5-8-4-9(8)19-10;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;8-6-4(12)2-1-3-5(6)13-7(9,10)11;2-1-3/h1-7,13,16-17H,8-11H2,(H2,29,35);4-6,11-13H,7-9H2,1-3H3;1-3,8-10,19H,4-6H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);1-3H,12H2;1H2/t13-,16-,17+;11-,12-,13+;8-,9-,10+;6-,7-,8+;;;/m1111.../s1
• InChIKey: KYAJRRKIQVTADU-CYECAXFMSA-N
• XLogP: 15.21
• TPSA: 401.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.57
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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?

The IUPAC name of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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 (CID 159273702) is 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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.

What is the SMILES notation for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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?

The canonical SMILES for 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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 is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Cc1cccc(OC(F)(F)F)c1F.CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)O.ClCCl.NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Cc2cccc(OC(F)(F)F)c2F)c2ccccc12.NC(=O)c1nn(CC(=O)O)c2ccccc12.Nc1cccc(OC(F)(F)F)c1F.O=C(Cc1cccc(OC(F)(F)F)c1F)[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-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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?

The InChIKey is KYAJRRKIQVTADU-CYECAXFMSA-N. The full InChI is InChI=1S/C24H20F4N4O4.C19H21F4NO4.C14H13F4NO2.C11H17NO4.C10H9N3O3.C7H5F4NO.CH2Cl2/c25-21-12(4-3-7-19(21)36-24(26,27)28)10-18(33)17-9-13-8-16(13)32(17)20(34)11-31-15-6-2-1-5-14(15)22(30-31)23(29)35;1-18(2,3)28-17(26)24-12-7-11(12)8-13(24)14(25)9-10-5-4-6-15(16(10)20)27-19(21,22)23;15-13-7(2-1-3-12(13)21-14(16,17)18)6-11(20)10-5-8-4-9(8)19-10;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;8-6-4(12)2-1-3-5(6)13-7(9,10)11;2-1-3/h1-7,13,16-17H,8-11H2,(H2,29,35);4-6,11-13H,7-9H2,1-3H3;1-3,8-10,19H,4-6H2;6-8H,4-5H2,1-3H3,(H,13,14);1-4H,5H2,(H2,11,16)(H,14,15);1-3H,12H2;1H2/t13-,16-,17+;11-,12-,13+;8-,9-,10+;6-,7-,8+;;;/m1111.../s1.

What are the key properties of 1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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?

1-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-2-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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 has a molecular weight of 1937.57 g/mol, XLogP of 15.21, 20 rotatable bonds, 6 hydrogen bond donors, and 22 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-[2-fluoro-3-(trifluoromethoxy)phenyl]ethanone;tert-butyl (1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate;2-(3-carbamoylindazol-1-yl)acetic acid;dichloromethane;2-fluoro-3-(trifluoromethoxy)aniline;1-[2-[(1R,3S,5R)-3-[2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetyl]-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 is sourced from PubChem (CID 159273702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).