(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C93H95F15N26O9S2 — CID 158273552

IUPAC(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.COc1ccc(-c2nccc(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)cn1.Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3ncccc3c2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H19F3N6O2S.C20H18F3N5O.C18H17F3N6OS.C18H17F3N4O3.C17H18F3N5O2.3H2/c1-11(30)26-19-27-13-5-4-12(9-15(13)32-19)17-24-7-6-16(28-17)29-8-2-3-14(29)18(31)25-10-20(21,22)23;21-20(22,23)12-26-19(29)16-4-2-10-28(16)17-7-9-25-18(27-17)14-5-6-15-13(11-14)3-1-8-24-15;19-18(20,21)9-24-16(28)12-2-1-7-27(12)14-5-6-23-15(26-14)10-3-4-11-13(8-10)29-17(22)25-11;19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13;1-27-14-5-4-11(9-22-14)15-21-7-6-13(24-15)25-8-2-3-12(25)16(26)23-10-17(18,19)20;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,25,31)(H,26,27,30);1,3,5-9,11,16H,2,4,10,12H2,(H,26,29);3-6,8,12H,1-2,7,9H2,(H2,22,25)(H,24,28);3-6,8,12H,1-2,7,9-10H2,(H,23,26);4-7,9,12H,2-3,8,10H2,1H3,(H,23,26);3*1H/t14-;16-;3*12-;;;/m11111.../s1
InChIKeyGJIIUMUPTFKDHS-YLFDHWHHSA-N
MW2070.06 g/mol
LogP15.13
Rot. Bonds22

About (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 158273552) has the molecular formula C93H95F15N26O9S2 and a molecular weight of 2070.06 g/mol. Its IUPAC name is (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID158273552
Molecular FormulaC93H95F15N26O9S2
Molecular Weight2070.06 g/mol
Exact Mass2068.70
IUPAC Name(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC(=O)Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.COc1ccc(-c2nccc(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)cn1.Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3ncccc3c2)n1.[H][H].[H][H].[H][H]
InChIInChI=1S/C20H19F3N6O2S.C20H18F3N5O.C18H17F3N6OS.C18H17F3N4O3.C17H18F3N5O2.3H2/c1-11(30)26-19-27-13-5-4-12(9-15(13)32-19)17-24-7-6-16(28-17)29-8-2-3-14(29)18(31)25-10-20(21,22)23;21-20(22,23)12-26-19(29)16-4-2-10-28(16)17-7-9-25-18(27-17)14-5-6-15-13(11-14)3-1-8-24-15;19-18(20,21)9-24-16(28)12-2-1-7-27(12)14-5-6-23-15(26-14)10-3-4-11-13(8-10)29-17(22)25-11;19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13;1-27-14-5-4-11(9-22-14)15-21-7-6-13(24-15)25-8-2-3-12(25)16(26)23-10-17(18,19)20;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,25,31)(H,26,27,30);1,3,5-9,11,16H,2,4,10,12H2,(H,26,29);3-6,8,12H,1-2,7,9H2,(H2,22,25)(H,24,28);3-6,8,12H,1-2,7,9-10H2,(H,23,26);4-7,9,12H,2-3,8,10H2,1H3,(H,23,26);3*1H/t14-;16-;3*12-;;;/m11111.../s1
InChIKeyGJIIUMUPTFKDHS-YLFDHWHHSA-N
XLogP15.13
TPSA424.97 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002070.06
LogP ≤ 515.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Analyze (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide 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

(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;N-ethyl-4-[5-fluoro-4-[[2-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]amino]pyrimidin-2-yl]-1H-pyrrole-2-carboxamide;(2R)-1-[5-fluoro-2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 158300123
(5R)-5-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;2-[[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide;2-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen
CID 159513942
2-[[2-(2-acetamido-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;molecular hydrogen;N-[6-[4-[[(3R)-7,7,7-trifluoro-2-methyl-4-oxoheptan-3-yl]amino]pyrimidin-2-yl]-1,3-benzothiazol-2-yl]acetamide
CID 160162072
(2R)-2-[[2-(2-amino-1,3-benzothiazol-6-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;2-[[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-2-[[2-(1,3-benzodioxol-5-yl)-5-fluoropyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[(5-fluoro-2-quinolin-6-ylpyrimidin-4-yl)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 160355843
(5R)-5-[[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoro-6-methylheptan-4-one;(2R)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-2-[[5-fluoro-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-1-[2-(4-hydroxyphenyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 161622330
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-cyanoindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[4-[(2R)-2-(7-fluoroindol-1-yl)propanoyl]piperazin-1-yl]-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide;4-[4-[2-[N-methyl-4-(trifluoromethoxy)anilino]acetyl]piperazin-1-yl]benzenesulfinate;molecular hydrogen;pyrimidin-4-amine
CID 162096161
2-[[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;2-[[2-(5-chloro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide;(2R)-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen
CID 162229648
ethane;1-methylbenzimidazole;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;6-methyl-3,4-dihydro-1H-quinolin-2-one;3-methylimidazo[1,2-a]pyridine;5-methylimidazo[2,1-b][1,3]thiazole;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;6-methylquinoline
CID 159188599
bis(1-aminobutylidene-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium);1-aminoethylidene-[3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl]azanium;1-aminoethylidene-[9-[4-(2,3-dihydro-1H-pyrido[2,1-b][1,3]benzothiazol-4-yl)pyridin-1-ium-1-yl]-4-oxononyl]azanium;1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;1-aminoethylidene-[9-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]-4-oxononyl]azanium;N-[[1-ethyl-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-4,5-dihydro-1H-imidazol-3-ium-2-amine
CID 160363264
1-aminoethylidene-[[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6,7-dimethoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]azanium;3-[4-[[6-(1,3-benzothiazol-2-yl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]pyridin-1-ium-1-yl]propyl-(diaminomethylidene)azanium;[1,6-diamino-6-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butylazaniumylidene]hexylidene]-[4-[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]butyl]azanium;N-[[6,7-dimethoxy-1-methyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinazolin-1-ium-2-yl]methyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
CID 160600872
(5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-cyclopenta-1,3-dien-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-3-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161285286
(5Z)-5-[[2-[4-[[[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3S)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[(3R)-3-[(2-methylquinolin-4-yl)methylamino]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[4-[[(6-thiophen-2-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161877384

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 158273552) is (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC(=O)Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.COc1ccc(-c2nccc(N3CCC[C@@H]3C(=O)NCC(F)(F)F)n2)cn1.Nc1nc2ccc(-c3nccc(N4CCC[C@@H]4C(=O)NCC(F)(F)F)n3)cc2s1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3c(c2)OCO3)n1.O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccnc(-c2ccc3ncccc3c2)n1.[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is GJIIUMUPTFKDHS-YLFDHWHHSA-N. The full InChI is InChI=1S/C20H19F3N6O2S.C20H18F3N5O.C18H17F3N6OS.C18H17F3N4O3.C17H18F3N5O2.3H2/c1-11(30)26-19-27-13-5-4-12(9-15(13)32-19)17-24-7-6-16(28-17)29-8-2-3-14(29)18(31)25-10-20(21,22)23;21-20(22,23)12-26-19(29)16-4-2-10-28(16)17-7-9-25-18(27-17)14-5-6-15-13(11-14)3-1-8-24-15;19-18(20,21)9-24-16(28)12-2-1-7-27(12)14-5-6-23-15(26-14)10-3-4-11-13(8-10)29-17(22)25-11;19-18(20,21)9-23-17(26)12-2-1-7-25(12)15-5-6-22-16(24-15)11-3-4-13-14(8-11)28-10-27-13;1-27-14-5-4-11(9-22-14)15-21-7-6-13(24-15)25-8-2-3-12(25)16(26)23-10-17(18,19)20;;;/h4-7,9,14H,2-3,8,10H2,1H3,(H,25,31)(H,26,27,30);1,3,5-9,11,16H,2,4,10,12H2,(H,26,29);3-6,8,12H,1-2,7,9H2,(H2,22,25)(H,24,28);3-6,8,12H,1-2,7,9-10H2,(H,23,26);4-7,9,12H,2-3,8,10H2,1H3,(H,23,26);3*1H/t14-;16-;3*12-;;;/m11111.../s1.
What are the key properties of (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 2070.06 g/mol, XLogP of 15.13, 22 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2-acetamido-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(2-amino-1,3-benzothiazol-6-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;(2R)-1-[2-(6-methoxy-3-pyridinyl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide;molecular hydrogen;(2R)-1-(2-quinolin-6-ylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 158273552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).