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;(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;[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

C116H129BCl5F22N23O14 — CID 160894664

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;(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;[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
SMILESCC1(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)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.[2H]CF
InChIInChI=1S/C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.CH3F.2ClH/c1-13-10-29-18(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;1-2;;/h8,10-12,14,17,19H,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;1H3;2*1H/t14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;/m00....0...../s1/i;;;;;;;;;1D;;
InChIKeyUYBRDKWWQZZVNF-AGSMENGNSA-N
MW2676.49 g/mol
LogP25.16
Rot. Bonds20

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;(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;[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;(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;[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 160894664) has the molecular formula C116H129BCl5F22N23O14 and a molecular weight of 2676.49 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;(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;[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;(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;[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 CID160894664
Molecular FormulaC116H129BCl5F22N23O14
Molecular Weight2676.49 g/mol
Exact Mass2672.83
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;(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;[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
SMILESCC1(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)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.[2H]CF
InChIInChI=1S/C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.CH3F.2ClH/c1-13-10-29-18(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;1-2;;/h8,10-12,14,17,19H,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;1H3;2*1H/t14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;/m00....0...../s1/i;;;;;;;;;1D;;
InChIKeyUYBRDKWWQZZVNF-AGSMENGNSA-N
XLogP25.16
TPSA509.70 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.49
LogP ≤ 525.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

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;(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;[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carboxylate;N-[4-[(3S)-3-[(5-chloro-4-methylpyrimidin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;5-chloro-4-methyl-2-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine;2,5-dichloro-4-methylpyrimidine;4-(prop-2-enoylamino)benzoic acid;2,2,2-trifluoroacetaldehyde
CID 158345445
Potassium;tert-butyl 3-difluoroboranylpropanoate;tert-butyl 3-[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoate;5-[4-chloro-5-(2,2,2-trifluoroethyl)-2-pyridinyl]-2-(trifluoromethyl)pyrimidine;4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-3-carbaldehyde;1-[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]ethanol;[4-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]methanol;deuterio(fluoro)methane;(4,6-dichloro-3-pyridinyl)methanol;hydride;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyrimidine;[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;hydrochloride
CID 160275400
tert-butyl (2S,3R,5S)-5-[3-[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,3R,5S)-5-[3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-3-fluoro-2-methylpyrrolidine-1-carboxylate;[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;cyclopropylboronic acid;(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 160615632
CID 162244485
CID 162244485
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(2-morpholin-4-ylpyrimidin-4-yl)-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,5-dimethyl-4-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-1H-pyrrole-2-carboxamide;3,5-dimethyl-4-[2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid;(2S)-2-[[4-[5-(1-hydroxyethenyl)-2,4-dimethyl-1H-pyrrol-3-yl]pyrimidin-2-yl]amino]butan-1-ol;methane
CID 161082021

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;(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;[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;(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;[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 160894664) 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;(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;[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;(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;[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;(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;[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 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)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.[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;(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;[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 UYBRDKWWQZZVNF-AGSMENGNSA-N. The full InChI is InChI=1S/C24H28F4N4O3.C19H20F4N4O.C12H9ClF3N3.C12H11F3N4.C12H10F3N3O.C11H14BF3N2O2.C11H18FNO4.C7H6ClNO2.C7H8ClNO.CH3F.2ClH/c1-13-10-29-18(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;1-2;;/h8,10-12,14,17,19H,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;1H3;2*1H/t14-,17+,19-;11-,14+,16-;;;;;6-,7+,8-;;;;;/m00....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;(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;[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;(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;[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 2676.49 g/mol, XLogP of 25.16, 20 rotatable bonds, 6 hydrogen bond donors, and 33 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;(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;[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 160894664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).