tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine

C92H100ClF15N20O13S2 — CID 158506768

IUPACtert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCC1(C)C.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O3S.C23H28F3N5O3.C18H20F3N5O.C11H9F3N4.C10H16FNO4.C6H4ClFO2S/c1-23(2)10-9-20(33(23)37(35,36)18-6-4-16(25)5-7-18)22(34)30-13-17-11-19(32-14-31-17)15-3-8-21(29-12-15)24(26,27)28;1-21(2,3)34-20(33)31-17(8-9-22(31,4)5)19(32)28-12-15-10-16(30-13-29-15)14-6-7-18(27-11-14)23(24,25)26;1-17(2)6-5-13(26-17)16(27)23-9-12-7-14(25-10-24-12)11-3-4-15(22-8-11)18(19,20)21;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-11(9,10)6-3-1-5(8)2-4-6/h3-8,11-12,14,20H,9-10,13H2,1-2H3,(H,30,34);6-7,10-11,13,17H,8-9,12H2,1-5H3,(H,28,32);3-4,7-8,10,13,26H,5-6,9H2,1-2H3,(H,23,27);1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14);1-4H/t20-;17-;13-;;6-,7+;/m000.1./s1
InChIKeyHKOCAJSCQXVOIJ-KFTIZAHVSA-N
MW2078.50 g/mol
LogP16.19
Rot. Bonds18

About tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine

tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine (PubChem CID 158506768) has the molecular formula C92H100ClF15N20O13S2 and a molecular weight of 2078.50 g/mol. Its IUPAC name is tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound Nametert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
PubChem CID158506768
Molecular FormulaC92H100ClF15N20O13S2
Molecular Weight2078.50 g/mol
Exact Mass2076.67
IUPAC Nametert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCC1(C)C.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H23F4N5O3S.C23H28F3N5O3.C18H20F3N5O.C11H9F3N4.C10H16FNO4.C6H4ClFO2S/c1-23(2)10-9-20(33(23)37(35,36)18-6-4-16(25)5-7-18)22(34)30-13-17-11-19(32-14-31-17)15-3-8-21(29-12-15)24(26,27)28;1-21(2,3)34-20(33)31-17(8-9-22(31,4)5)19(32)28-12-15-10-16(30-13-29-15)14-6-7-18(27-11-14)23(24,25)26;1-17(2)6-5-13(26-17)16(27)23-9-12-7-14(25-10-24-12)11-3-4-15(22-8-11)18(19,20)21;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-11(9,10)6-3-1-5(8)2-4-6/h3-8,11-12,14,20H,9-10,13H2,1-2H3,(H,30,34);6-7,10-11,13,17H,8-9,12H2,1-5H3,(H,28,32);3-4,7-8,10,13,26H,5-6,9H2,1-2H3,(H,23,27);1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14);1-4H/t20-;17-;13-;;6-,7+;/m000.1./s1
InChIKeyHKOCAJSCQXVOIJ-KFTIZAHVSA-N
XLogP16.19
TPSA447.93 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002078.50
LogP ≤ 516.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine with MolForge

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Related Compounds

tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-1-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methylpyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
CID 122514826
tris[[[(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-1-[[5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidin-1-ium-2-carbonyl]amino]methyl] phosphate
CID 122514833
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
(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
(2R)-2-[(2-chloropyrimidin-4-yl)amino]-2-methylbutanoic acid;methane;(2R)-2-methyl-2-[[2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]butanoic acid;1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]butanoic acid;(2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;2,2,2-trifluoroethanamine
CID 157707261
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
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid;1-[(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 158050382
5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane-3-carboxylic acid;1-[(1S,3S,4S)-5-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(1S,3S,4R)-6-fluoro-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-3-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine
CID 158156756
(2S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid;1-[(2R,3R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;1-[(2S,3R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]-3-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]propan-1-one;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine;hydrochloride
CID 158234599
(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxylic acid;1-[(2S,5S)-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidin-2-yl]-3-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one;[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanamine
CID 158287974
(2R,3S)-N-[[6-[4-(difluoromethyl)phenyl]pyrimidin-4-yl]methyl]-3-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 158295381

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The IUPAC name of tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine (CID 158506768) is tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine.
What is the SMILES notation for tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The canonical SMILES for tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)CCC1(C)C.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1.CC1(C)CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1.NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.O=S(=O)(Cl)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
The InChIKey is HKOCAJSCQXVOIJ-KFTIZAHVSA-N. The full InChI is InChI=1S/C24H23F4N5O3S.C23H28F3N5O3.C18H20F3N5O.C11H9F3N4.C10H16FNO4.C6H4ClFO2S/c1-23(2)10-9-20(33(23)37(35,36)18-6-4-16(25)5-7-18)22(34)30-13-17-11-19(32-14-31-17)15-3-8-21(29-12-15)24(26,27)28;1-21(2,3)34-20(33)31-17(8-9-22(31,4)5)19(32)28-12-15-10-16(30-13-29-15)14-6-7-18(27-11-14)23(24,25)26;1-17(2)6-5-13(26-17)16(27)23-9-12-7-14(25-10-24-12)11-3-4-15(22-8-11)18(19,20)21;12-11(13,14)10-2-1-7(5-16-10)9-3-8(4-15)17-6-18-9;1-10(2,3)16-9(15)12-5-6(11)4-7(12)8(13)14;7-11(9,10)6-3-1-5(8)2-4-6/h3-8,11-12,14,20H,9-10,13H2,1-2H3,(H,30,34);6-7,10-11,13,17H,8-9,12H2,1-5H3,(H,28,32);3-4,7-8,10,13,26H,5-6,9H2,1-2H3,(H,23,27);1-3,5-6H,4,15H2;6-7H,4-5H2,1-3H3,(H,13,14);1-4H/t20-;17-;13-;;6-,7+;/m000.1./s1.
What are the key properties of tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine?
tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine has a molecular weight of 2078.50 g/mol, XLogP of 16.19, 18 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2,2-dimethyl-5-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate;(2S)-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;4-fluorobenzenesulfonyl chloride;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-(4-fluorophenyl)sulfonyl-5,5-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide;[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 158506768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).