tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

C99H107ClF22N18O13S2 — CID 162234974

IUPACtert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
SMILESCCN(CC)CC.C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N4O3S.C23H25F5N4O3.C18H17F5N4O.C11H8F4N4.C11H18FNO4.C6H4ClFO2S.C6H15N/c1-13-18(26)9-21(34(13)38(36,37)17-5-3-16(25)4-6-17)22(35)7-2-14-8-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-15(24)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-16(13)25)14-9-30-20(31-10-14)23(26,27)28;1-9-12(19)5-15(27-9)16(28)3-2-10-4-14(24-8-13(10)20)11-6-25-17(26-7-11)18(21,22)23;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;7-11(9,10)6-3-1-5(8)2-4-6;1-4-7(5-2)6-3/h3-6,8,10-13,18,21H,2,7,9H2,1H3;7,9-12,15,18H,5-6,8H2,1-4H3;4,6-9,12,15,27H,2-3,5H2,1H3;1,3-5H,2,16H2;6-8H,5H2,1-4H3,(H,14,15);1-4H;4-6H2,1-3H3/t13-,18+,21-;12-,15+,18-;9-,12+,15-;;6-,7+,8-;;/m000.0../s1
InChIKeyZVXZMVOFGXLVLH-HUNYWRBXSA-N
MW2274.60 g/mol
LogP19.81
Rot. Bonds24

About tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine

tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (PubChem CID 162234974) has the molecular formula C99H107ClF22N18O13S2 and a molecular weight of 2274.60 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
PubChem CID162234974
Molecular FormulaC99H107ClF22N18O13S2
Molecular Weight2274.60 g/mol
Exact Mass2272.70
IUPAC Nametert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
SMILESCCN(CC)CC.C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N4O3S.C23H25F5N4O3.C18H17F5N4O.C11H8F4N4.C11H18FNO4.C6H4ClFO2S.C6H15N/c1-13-18(26)9-21(34(13)38(36,37)17-5-3-16(25)4-6-17)22(35)7-2-14-8-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-15(24)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-16(13)25)14-9-30-20(31-10-14)23(26,27)28;1-9-12(19)5-15(27-9)16(28)3-2-10-4-14(24-8-13(10)20)11-6-25-17(26-7-11)18(21,22)23;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;7-11(9,10)6-3-1-5(8)2-4-6;1-4-7(5-2)6-3/h3-6,8,10-13,18,21H,2,7,9H2,1H3;7,9-12,15,18H,5-6,8H2,1-4H3;4,6-9,12,15,27H,2-3,5H2,1H3;1,3-5H,2,16H2;6-8H,5H2,1-4H3,(H,14,15);1-4H;4-6H2,1-3H3/t13-,18+,21-;12-,15+,18-;9-,12+,15-;;6-,7+,8-;;/m000.0../s1
InChIKeyZVXZMVOFGXLVLH-HUNYWRBXSA-N
XLogP19.81
TPSA415.08 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002274.60
LogP ≤ 519.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Analyze tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine with MolForge

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Related Compounds

2-(aminomethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzamide;tert-butyl (2S,4R)-2-[3-[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;2-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzamide;2-[3-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-oxopropyl]-4-[2-(trifluoromethyl)pyrimidin-5-yl]benzonitrile;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157178509
3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;methane;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 157234722
3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;tert-butyl 3-[3-[5-bromo-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-azabicyclo[2.1.1]hexane-2-carboxylate;cyclopropylboronic acid;3-[5-cyclopropyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]-1-[(3S)-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexan-3-yl]propan-1-one;2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;oxolane;propane;hydrochloride
CID 157272897
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-yl]methanamine
CID 157282510
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[2-methyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;5-fluoropyridine-2-sulfonyl chloride;hydrochloride
CID 157290627
1-[(2S,4R,5S)-4-fluoro-1-[(5-fluoro-2-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;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-fluoropyridine-2-sulfonyl chloride;hydrochloride
CID 157342788
3-[2-cyclopropyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]-1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[6-(trifluoromethyl)-5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)pyrimidin-5-yl]pyrimidin-4-yl]propan-1-one
CID 157372562
1-[(2S,4R,5S)-4-fluoro-1-[(6-fluoro-3-pyridinyl)sulfonyl]-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;1-[(2S,4R,5S)-4-fluoro-5-methylpyrrolidin-2-yl]-3-[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;6-fluoropyridine-3-sulfonyl chloride;hydrochloride
CID 157904959
4-(aminochloranuidylmethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine;1-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;tert-butyl (6S)-6-[3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propanoyl]-5-azaspiro[2.4]heptane-5-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(6S)-5-(4-fluorophenyl)sulfonyl-5-azaspiro[2.4]heptan-6-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 157930070
3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one;3-(5-bromo-3-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]propan-1-one;(5-bromo-3-pyridinyl)methanamine;tert-butyl (2S,4R)-2-[3-(5-bromo-3-pyridinyl)propanoyl]-4-fluoropyrrolidine-1-carboxylate;4-fluorobenzenesulfonyl chloride;1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-3-pyridinyl]propan-1-one;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;[2-(trifluoromethyl)pyrimidin-5-yl]boronic acid
CID 157976290
CID 157997142
CID 157997142
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;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine;(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 158016679

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The IUPAC name of tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine (CID 162234974) is tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is CCN(CC)CC.C[C@@H]1N[C@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)C[C@H]1F.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1C(=O)OC(C)(C)C.C[C@H]1[C@H](F)C[C@@H](C(=O)CCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.C[C@H]1[C@H](F)C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C.NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
The InChIKey is ZVXZMVOFGXLVLH-HUNYWRBXSA-N. The full InChI is InChI=1S/C24H20F6N4O3S.C23H25F5N4O3.C18H17F5N4O.C11H8F4N4.C11H18FNO4.C6H4ClFO2S.C6H15N/c1-13-18(26)9-21(34(13)38(36,37)17-5-3-16(25)4-6-17)22(35)7-2-14-8-20(31-12-19(14)27)15-10-32-23(33-11-15)24(28,29)30;1-12-15(24)8-18(32(12)21(34)35-22(2,3)4)19(33)6-5-13-7-17(29-11-16(13)25)14-9-30-20(31-10-14)23(26,27)28;1-9-12(19)5-15(27-9)16(28)3-2-10-4-14(24-8-13(10)20)11-6-25-17(26-7-11)18(21,22)23;12-8-5-17-9(1-6(8)2-16)7-3-18-10(19-4-7)11(13,14)15;1-6-7(12)5-8(9(14)15)13(6)10(16)17-11(2,3)4;7-11(9,10)6-3-1-5(8)2-4-6;1-4-7(5-2)6-3/h3-6,8,10-13,18,21H,2,7,9H2,1H3;7,9-12,15,18H,5-6,8H2,1-4H3;4,6-9,12,15,27H,2-3,5H2,1H3;1,3-5H,2,16H2;6-8H,5H2,1-4H3,(H,14,15);1-4H;4-6H2,1-3H3/t13-,18+,21-;12-,15+,18-;9-,12+,15-;;6-,7+,8-;;/m000.0../s1.
What are the key properties of tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine?
tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine has a molecular weight of 2274.60 g/mol, XLogP of 19.81, 24 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-fluoro-5-[3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propanoyl]-2-methylpyrrolidine-1-carboxylate;N,N-diethylethanamine;4-fluorobenzenesulfonyl chloride;1-[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[5-fluoro-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-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine is sourced from PubChem (CID 162234974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).