(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride

C149H164Cl2F23N23O28S3 — CID 159163397

IUPAC(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21.O=C(O)[C@@H]1NCC2C[C@@H]21.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/2C24H19F5N4O3S.C23H24F4N4O3.C18H16F4N4O.C11H8F4N4.2C11H17NO4.C10H18O5.C6H4ClFO2S.C6H9NO2.C4H8O.CH4.ClH/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29;1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;2*1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-11(9,10)6-3-1-5(8)2-4-6;8-6(9)5-4-1-3(4)2-7-5;1-2-4-5-3-1;;/h2*2-5,8-11,14,18,22H,1,6-7,12H2;7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1,3-5H,2,16H2;2*6-8H,4-5H2,1-3H3,(H,13,14);1-6H3;1-4H;3-5,7H,1-2H2,(H,8,9);1-4H2;1H4;1H/t14?,18-,22-;14-,18-,22-;13?,15-,19-;10?,12-,16-;;6?,7-,8+;6?,7-,8-;;;3?,4-,5+;;;/m0000.00..0.../s1
InChIKeyMMZPMDBOEHWFNF-BNUWIRDWSA-N
MW3329.14 g/mol
LogP26.32
Rot. Bonds30

About (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride

(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride (PubChem CID 159163397) has the molecular formula C149H164Cl2F23N23O28S3 and a molecular weight of 3329.14 g/mol. Its IUPAC name is (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride
PubChem CID159163397
Molecular FormulaC149H164Cl2F23N23O28S3
Molecular Weight3329.14 g/mol
Exact Mass3326.03
IUPAC Name(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride
SMILESC.C1CCOC1.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21.O=C(O)[C@@H]1NCC2C[C@@H]21.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/2C24H19F5N4O3S.C23H24F4N4O3.C18H16F4N4O.C11H8F4N4.2C11H17NO4.C10H18O5.C6H4ClFO2S.C6H9NO2.C4H8O.CH4.ClH/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29;1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;2*1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-11(9,10)6-3-1-5(8)2-4-6;8-6(9)5-4-1-3(4)2-7-5;1-2-4-5-3-1;;/h2*2-5,8-11,14,18,22H,1,6-7,12H2;7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1,3-5H,2,16H2;2*6-8H,4-5H2,1-3H3,(H,13,14);1-6H3;1-4H;3-5,7H,1-2H2,(H,8,9);1-4H2;1H4;1H/t14?,18-,22-;14-,18-,22-;13?,15-,19-;10?,12-,16-;;6?,7-,8+;6?,7-,8-;;;3?,4-,5+;;;/m0000.00..0.../s1
InChIKeyMMZPMDBOEHWFNF-BNUWIRDWSA-N
XLogP26.32
TPSA692.19 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds30
Heavy Atoms228
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003329.14
LogP ≤ 526.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

CID 157234722
CID 157234722
CID 157272897
CID 157272897
CID 157930070
CID 157930070
CID 157951225
CID 157951225
CID 157976290
CID 157976290
CID 157997142
CID 157997142
CID 158234599
CID 158234599
CID 158495672
CID 158495672
CID 158506768
CID 158506768
CID 158623717
CID 158623717
CID 158678643
CID 158678643
CID 158678645
CID 158678645

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride?
The IUPAC name of (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride (CID 159163397) is (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride.
What is the SMILES notation for (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride?
The canonical SMILES for (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride is C.C1CCOC1.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@@H]1C(=O)O.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.CC(C)(C)OC(=O)N1CC2C[C@@H]2[C@H]1C(=O)O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cl.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2CC2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1[C@H]2C[C@H]2CN1S(=O)(=O)c1ccc(F)cc1.O=C(CCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1NCC2C[C@@H]21.O=C(O)[C@@H]1NCC2C[C@@H]21.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride?
The InChIKey is MMZPMDBOEHWFNF-BNUWIRDWSA-N. The full InChI is InChI=1S/2C24H19F5N4O3S.C23H24F4N4O3.C18H16F4N4O.C11H8F4N4.2C11H17NO4.C10H18O5.C6H4ClFO2S.C6H9NO2.C4H8O.CH4.ClH/c2*25-16-2-4-17(5-3-16)37(35,36)33-12-14-7-18(14)22(33)21(34)6-1-13-8-20(30-11-19(13)26)15-9-31-23(32-10-15)24(27,28)29;1-22(2,3)34-21(33)31-11-13-6-15(13)19(31)18(32)5-4-12-7-17(28-10-16(12)24)14-8-29-20(30-9-14)23(25,26)27;19-13-8-23-14(11-6-25-17(26-7-11)18(20,21)22)4-9(13)1-2-15(27)16-12-3-10(12)5-24-16;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;2*1-11(2,3)16-10(15)12-5-6-4-7(6)8(12)9(13)14;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;7-11(9,10)6-3-1-5(8)2-4-6;8-6(9)5-4-1-3(4)2-7-5;1-2-4-5-3-1;;/h2*2-5,8-11,14,18,22H,1,6-7,12H2;7-10,13,15,19H,4-6,11H2,1-3H3;4,6-8,10,12,16,24H,1-3,5H2;1,3-5H,2,16H2;2*6-8H,4-5H2,1-3H3,(H,13,14);1-6H3;1-4H;3-5,7H,1-2H2,(H,8,9);1-4H2;1H4;1H/t14?,18-,22-;14-,18-,22-;13?,15-,19-;10?,12-,16-;;6?,7-,8+;6?,7-,8-;;;3?,4-,5+;;;/m0000.00..0.../s1.
What are the key properties of (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride?
(1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride has a molecular weight of 3329.14 g/mol, XLogP of 26.32, 30 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;1-[(1S,2S)-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;tert-butyl (1S,2S)-2-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-fluorobenzenesulfonyl chloride;1-[(1S,2S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;methane;(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;oxolane;hydrochloride is sourced from PubChem (CID 159163397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).