tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride

C148H160BCl6F28N27O19S2 — CID 162244485

IUPACtert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride
SMILESC.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCl.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO.Cc1cnc(Cl)cc1C(=O)O.Cc1cnc(Cl)cc1CO.Cl.Cl.O=S(=O)(Cl)c1ccc(F)cc1.[2H]CF
InChIInChI=1S/C25H23F5N4O3S.C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.C6H4ClFO2S.CH3F.CH4.2ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-13-10-29-18(16-11-30-21(31-12-16)24(26,27)28)8-15(13)6-7-20(33)19-9-17(25)14(2)32(19)22(34)35-23(3,4)5;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;1-7-4-17-10(2-8(7)3-13)9-5-18-11(19-6-9)12(14,15)16;1-7-4-17-10(2-8(7)3-16)9-5-18-11(19-6-9)12(13,14)15;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;1-4-3-9-6(8)2-5(4)7(10)11;1-5-3-9-7(8)2-6(5)4-10;7-11(9,10)6-3-1-5(8)2-4-6;1-2;;;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;8,10-12,14,17,19H,6-7,9H2,1-5H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;2,4-6H,3H2,1H3;2,4-6H,3,16H2,1H3;2-5,19H,6H2,1H3;5-6H,1-4H3;6-8H,5H2,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;1-4H;1H3;1H4;2*1H/t15-,20+,22-;14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;;;/m000....0......./s1/i;;;;;;;;;;;1D;;;
InChIKeyHCAOQWJJNXGIDH-HDVISFDGSA-N
MW3441.69 g/mol
LogP32.24
Rot. Bonds28

About tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride

tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride (PubChem CID 162244485) has the molecular formula C148H160BCl6F28N27O19S2 and a molecular weight of 3441.69 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride
PubChem CID162244485
Molecular FormulaC148H160BCl6F28N27O19S2
Molecular Weight3441.69 g/mol
Exact Mass3436.97
IUPAC Nametert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride
SMILESC.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCl.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO.Cc1cnc(Cl)cc1C(=O)O.Cc1cnc(Cl)cc1CO.Cl.Cl.O=S(=O)(Cl)c1ccc(F)cc1.[2H]CF
InChIInChI=1S/C25H23F5N4O3S.C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.C6H4ClFO2S.CH3F.CH4.2ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-13-10-29-18(16-11-30-21(31-12-16)24(26,27)28)8-15(13)6-7-20(33)19-9-17(25)14(2)32(19)22(34)35-23(3,4)5;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;1-7-4-17-10(2-8(7)3-13)9-5-18-11(19-6-9)12(14,15)16;1-7-4-17-10(2-8(7)3-16)9-5-18-11(19-6-9)12(13,14)15;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;1-4-3-9-6(8)2-5(4)7(10)11;1-5-3-9-7(8)2-6(5)4-10;7-11(9,10)6-3-1-5(8)2-4-6;1-2;;;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;8,10-12,14,17,19H,6-7,9H2,1-5H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;2,4-6H,3H2,1H3;2,4-6H,3,16H2,1H3;2-5,19H,6H2,1H3;5-6H,1-4H3;6-8H,5H2,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;1-4H;1H3;1H4;2*1H/t15-,20+,22-;14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;;;/m000....0......./s1/i;;;;;;;;;;;1D;;;
InChIKeyHCAOQWJJNXGIDH-HDVISFDGSA-N
XLogP32.24
TPSA636.96 Ų
H-Bond Donors6
H-Bond Acceptors41
Rotatable Bonds28
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003441.69
LogP ≤ 532.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride?
The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride (CID 162244485) is tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride is C.CC1(C)OB(c2cnc(C(F)(F)F)nc2)OC1(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1C(=O)OC(C)(C)C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCC(=O)[C@@H]1C[C@@H](F)[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CCl.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CN.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO.Cc1cnc(Cl)cc1C(=O)O.Cc1cnc(Cl)cc1CO.Cl.Cl.O=S(=O)(Cl)c1ccc(F)cc1.[2H]CF.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride?
The InChIKey is HCAOQWJJNXGIDH-HDVISFDGSA-N. The full InChI is InChI=1S/C25H23F5N4O3S.C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.C6H4ClFO2S.CH3F.CH4.2ClH/c1-14-11-31-21(17-12-32-24(33-13-17)25(28,29)30)9-16(14)3-8-23(35)22-10-20(27)15(2)34(22)38(36,37)19-6-4-18(26)5-7-19;1-13-10-29-18(16-11-30-21(31-12-16)24(26,27)28)8-15(13)6-7-20(33)19-9-17(25)14(2)32(19)22(34)35-23(3,4)5;1-10-7-24-15(13-8-25-18(26-9-13)19(21,22)23)5-12(10)3-4-17(28)16-6-14(20)11(2)27-16;1-7-4-17-10(2-8(7)3-13)9-5-18-11(19-6-9)12(14,15)16;1-7-4-17-10(2-8(7)3-16)9-5-18-11(19-6-9)12(13,14)15;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15;1-9(2)10(3,4)19-12(18-9)7-5-16-8(17-6-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;1-4-3-9-6(8)2-5(4)7(10)11;1-5-3-9-7(8)2-6(5)4-10;7-11(9,10)6-3-1-5(8)2-4-6;1-2;;;/h4-7,9,11-13,15,20,22H,3,8,10H2,1-2H3;8,10-12,14,17,19H,6-7,9H2,1-5H3;5,7-9,11,14,16,27H,3-4,6H2,1-2H3;2,4-6H,3H2,1H3;2,4-6H,3,16H2,1H3;2-5,19H,6H2,1H3;5-6H,1-4H3;6-8H,5H2,1-4H3,(H,14,15);2-3H,1H3,(H,10,11);2-3,10H,4H2,1H3;1-4H;1H3;1H4;2*1H/t15-,20+,22-;14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;;;/m000....0......./s1/i;;;;;;;;;;;1D;;;.
What are the key properties of tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride?
tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride has a molecular weight of 3441.69 g/mol, XLogP of 32.24, 28 rotatable bonds, 6 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-fluoro-2-methyl-5-[3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]pyrrolidine-1-carboxylate;5-[4-(chloromethyl)-5-methyl-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;2-chloro-5-methylpyridine-4-carboxylic acid;(2-chloro-5-methyl-4-pyridinyl)methanol;deuterio(fluoro)methane;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;methane;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;dihydrochloride is sourced from PubChem (CID 162244485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).