1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine

C298H320ClF13N65O9S10+ — CID 159991720

IUPAC1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine
SMILESC1=CSc2cnccc2N1.CC(F)(F)c1ccccn1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccn[nH]1.CCCn1cccn1.CCN(C)c1nccs1.CCN(C)c1nccs1.CCc1cccnc1.CN(C)c1cnccn1.COCCOc1ccccn1.COc1ccccn1.COc1ccncc1.Cc1cc(C)on1.Cc1ccc2c[nH]cc2c1.Cc1ccc2cc[nH]c2c1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1F.Cc1cccs1.Cc1ccncc1.Cc1cncc(C)c1.Cc1cnccn1.Cc1cncs1.Cc1csc(C)n1.Cc1cscn1.Cc1ncccc1F.Cc1nccs1.Clc1cccnc1.FC(F)(F)c1ccncc1.Fc1cccnc1.Fc1ccncc1.Nc1ccccn1.O[n+]1ccccc1.c1cc2ccoc2cn1.c1cc2n(c1)CCCN2.c1cc2occc2cn1.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccn2cnnc2c1.c1ccn2nnnc2c1.c1cnc2[nH]ccc2c1.c1cnc2c[nH]cc2c1.c1cnc2nc[nH]c2c1.c1csc(N2CCCCC2)n1
InChIInChI=1S/C12H8S.2C9H9N.C9H7N.C8H12N2S.C8H6N2.C8H11NO2.C8H6O.2C7H7F2N.C7H6N2S.C7H10N2.2C7H6N2.2C7H5NO.2C7H9N.C6H4F3N.2C6H6FN.2C6H5N3.C6H9N3.2C6H10N2S.C6H10N2.2C6H7NO.4C6H7N.C5H4ClN.C5H6F2N2.2C5H4FN.C5H4N4.2C5H6N2.C5H7NO.C5H6NO.C5H7NS.C5H6S.3C4H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7-2-3-8-5-10-6-9(8)4-7;1-7-2-3-8-4-5-10-9(8)6-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-10(6-3-1)8-9-4-7-11-8;1-2-4-8-7(3-1)5-9-6-10-8;1-10-6-7-11-8-4-2-3-5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-7(8,9)6-3-2-4-10-5-6;1-7(8,9)6-4-2-3-5-10-6;1-2-8-5-7-6(1)9-3-4-10-7;1-3-7-8-4-2-6-9(7)5-1;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-6-3-7(2)5-8-4-6;1-2-7-4-3-5-8-6-7;7-6(8,9)5-1-3-10-4-2-5;1-5-6(7)3-2-4-8-5;1-5-3-2-4-8-6(5)7;1-2-5-6(7-3-1)9-4-8-5;1-2-4-9-5-7-8-6(9)3-1;1-9(2)6-5-7-3-4-8-6;2*1-3-8(2)6-7-4-5-9-6;1-2-5-8-6-3-4-7-8;1-8-6-2-4-7-5-3-6;1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;1-5(6,7)4-2-3-8-9-4;6-5-1-3-7-4-2-5;6-5-2-1-3-7-4-5;1-2-4-9-5(3-1)6-7-8-9;1-5-4-6-2-3-7-5;6-5-3-1-2-4-7-5;1-4-3-5(2)7-6-4;7-6-4-2-1-3-5-6;1-4-3-7-5(2)6-4;1-5-3-2-4-6-5;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h1-8H;2*2-6,10H,1H3;1-7H;4,7H,1-3,5-6H2;1-6H;2-5H,6-7H2,1H3;1-6H;2*2-5H,1H3;1-5,9H;1,3,5,8H,2,4,6H2;1-5H,(H,8,9);1-5,8H;2*1-5H;3-5H,1-2H3;3-6H,2H2,1H3;1-4H;2*2-4H,1H3;1-4H,(H,7,8,9);1-5H;3-5H,1-2H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;2*2-5H,1H3;4*2-5H,1H3;1-4H;2-3H,1H3,(H,8,9);2*1-4H;1-4H;2-4H,1H3;1-4H,(H2,6,7);3H,1-2H3;1-5,7H;3H,1-2H3;2-4H,1H3;3*2-3H,1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;
InChIKeyOHAKOYQUBHPJKU-UHFFFAOYSA-N
MW5559.38 g/mol
LogP72.99
Rot. Bonds18

About 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine

1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine (PubChem CID 159991720) has the molecular formula C298H320ClF13N65O9S10+ and a molecular weight of 5559.38 g/mol. Its IUPAC name is 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine
PubChem CID159991720
Molecular FormulaC298H320ClF13N65O9S10+
Molecular Weight5559.38 g/mol
Exact Mass5554.33
IUPAC Name1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine
SMILESC1=CSc2cnccc2N1.CC(F)(F)c1ccccn1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccn[nH]1.CCCn1cccn1.CCN(C)c1nccs1.CCN(C)c1nccs1.CCc1cccnc1.CN(C)c1cnccn1.COCCOc1ccccn1.COc1ccccn1.COc1ccncc1.Cc1cc(C)on1.Cc1ccc2c[nH]cc2c1.Cc1ccc2cc[nH]c2c1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1F.Cc1cccs1.Cc1ccncc1.Cc1cncc(C)c1.Cc1cnccn1.Cc1cncs1.Cc1csc(C)n1.Cc1cscn1.Cc1ncccc1F.Cc1nccs1.Clc1cccnc1.FC(F)(F)c1ccncc1.Fc1cccnc1.Fc1ccncc1.Nc1ccccn1.O[n+]1ccccc1.c1cc2ccoc2cn1.c1cc2n(c1)CCCN2.c1cc2occc2cn1.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccn2cnnc2c1.c1ccn2nnnc2c1.c1cnc2[nH]ccc2c1.c1cnc2c[nH]cc2c1.c1cnc2nc[nH]c2c1.c1csc(N2CCCCC2)n1
InChIInChI=1S/C12H8S.2C9H9N.C9H7N.C8H12N2S.C8H6N2.C8H11NO2.C8H6O.2C7H7F2N.C7H6N2S.C7H10N2.2C7H6N2.2C7H5NO.2C7H9N.C6H4F3N.2C6H6FN.2C6H5N3.C6H9N3.2C6H10N2S.C6H10N2.2C6H7NO.4C6H7N.C5H4ClN.C5H6F2N2.2C5H4FN.C5H4N4.2C5H6N2.C5H7NO.C5H6NO.C5H7NS.C5H6S.3C4H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7-2-3-8-5-10-6-9(8)4-7;1-7-2-3-8-4-5-10-9(8)6-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-10(6-3-1)8-9-4-7-11-8;1-2-4-8-7(3-1)5-9-6-10-8;1-10-6-7-11-8-4-2-3-5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-7(8,9)6-3-2-4-10-5-6;1-7(8,9)6-4-2-3-5-10-6;1-2-8-5-7-6(1)9-3-4-10-7;1-3-7-8-4-2-6-9(7)5-1;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-6-3-7(2)5-8-4-6;1-2-7-4-3-5-8-6-7;7-6(8,9)5-1-3-10-4-2-5;1-5-6(7)3-2-4-8-5;1-5-3-2-4-8-6(5)7;1-2-5-6(7-3-1)9-4-8-5;1-2-4-9-5-7-8-6(9)3-1;1-9(2)6-5-7-3-4-8-6;2*1-3-8(2)6-7-4-5-9-6;1-2-5-8-6-3-4-7-8;1-8-6-2-4-7-5-3-6;1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;1-5(6,7)4-2-3-8-9-4;6-5-1-3-7-4-2-5;6-5-2-1-3-7-4-5;1-2-4-9-5(3-1)6-7-8-9;1-5-4-6-2-3-7-5;6-5-3-1-2-4-7-5;1-4-3-5(2)7-6-4;7-6-4-2-1-3-5-6;1-4-3-7-5(2)6-4;1-5-3-2-4-6-5;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h1-8H;2*2-6,10H,1H3;1-7H;4,7H,1-3,5-6H2;1-6H;2-5H,6-7H2,1H3;1-6H;2*2-5H,1H3;1-5,9H;1,3,5,8H,2,4,6H2;1-5H,(H,8,9);1-5,8H;2*1-5H;3-5H,1-2H3;3-6H,2H2,1H3;1-4H;2*2-4H,1H3;1-4H,(H,7,8,9);1-5H;3-5H,1-2H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;2*2-5H,1H3;4*2-5H,1H3;1-4H;2-3H,1H3,(H,8,9);2*1-4H;1-4H;2-4H,1H3;1-4H,(H2,6,7);3H,1-2H3;1-5,7H;3H,1-2H3;2-4H,1H3;3*2-3H,1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;
InChIKeyOHAKOYQUBHPJKU-UHFFFAOYSA-N
XLogP72.99
TPSA895.88 Ų
H-Bond Donors10
H-Bond Acceptors77
Rotatable Bonds18
Heavy Atoms396
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005559.38
LogP ≤ 572.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1077

Analyze 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine with MolForge

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What is the IUPAC name of 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine?
The IUPAC name of 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine (CID 159991720) is 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine.
What is the SMILES notation for 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine?
The canonical SMILES for 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine is C1=CSc2cnccc2N1.CC(F)(F)c1ccccn1.CC(F)(F)c1cccnc1.CC(F)(F)c1ccn[nH]1.CCCn1cccn1.CCN(C)c1nccs1.CCN(C)c1nccs1.CCc1cccnc1.CN(C)c1cnccn1.COCCOc1ccccn1.COc1ccccn1.COc1ccncc1.Cc1cc(C)on1.Cc1ccc2c[nH]cc2c1.Cc1ccc2cc[nH]c2c1.Cc1ccccn1.Cc1ccccn1.Cc1cccnc1.Cc1cccnc1F.Cc1cccs1.Cc1ccncc1.Cc1cncc(C)c1.Cc1cnccn1.Cc1cncs1.Cc1csc(C)n1.Cc1cscn1.Cc1ncccc1F.Cc1nccs1.Clc1cccnc1.FC(F)(F)c1ccncc1.Fc1cccnc1.Fc1ccncc1.Nc1ccccn1.O[n+]1ccccc1.c1cc2ccoc2cn1.c1cc2n(c1)CCCN2.c1cc2occc2cn1.c1ccc2c(c1)sc1ccccc12.c1ccc2cnccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccn2cnnc2c1.c1ccn2nnnc2c1.c1cnc2[nH]ccc2c1.c1cnc2c[nH]cc2c1.c1cnc2nc[nH]c2c1.c1csc(N2CCCCC2)n1.
What is the InChIKey of 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine?
The InChIKey is OHAKOYQUBHPJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.2C9H9N.C9H7N.C8H12N2S.C8H6N2.C8H11NO2.C8H6O.2C7H7F2N.C7H6N2S.C7H10N2.2C7H6N2.2C7H5NO.2C7H9N.C6H4F3N.2C6H6FN.2C6H5N3.C6H9N3.2C6H10N2S.C6H10N2.2C6H7NO.4C6H7N.C5H4ClN.C5H6F2N2.2C5H4FN.C5H4N4.2C5H6N2.C5H7NO.C5H6NO.C5H7NS.C5H6S.3C4H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-7-2-3-8-5-10-6-9(8)4-7;1-7-2-3-8-4-5-10-9(8)6-7;1-2-4-9-7-10-6-5-8(9)3-1;1-2-5-10(6-3-1)8-9-4-7-11-8;1-2-4-8-7(3-1)5-9-6-10-8;1-10-6-7-11-8-4-2-3-5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-7(8,9)6-3-2-4-10-5-6;1-7(8,9)6-4-2-3-5-10-6;1-2-8-5-7-6(1)9-3-4-10-7;1-3-7-8-4-2-6-9(7)5-1;1-2-6-3-5-9-7(6)8-4-1;1-2-6-4-8-5-7(6)9-3-1;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-6-3-7(2)5-8-4-6;1-2-7-4-3-5-8-6-7;7-6(8,9)5-1-3-10-4-2-5;1-5-6(7)3-2-4-8-5;1-5-3-2-4-8-6(5)7;1-2-5-6(7-3-1)9-4-8-5;1-2-4-9-5-7-8-6(9)3-1;1-9(2)6-5-7-3-4-8-6;2*1-3-8(2)6-7-4-5-9-6;1-2-5-8-6-3-4-7-8;1-8-6-2-4-7-5-3-6;1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;2*1-6-4-2-3-5-7-6;6-5-2-1-3-7-4-5;1-5(6,7)4-2-3-8-9-4;6-5-1-3-7-4-2-5;6-5-2-1-3-7-4-5;1-2-4-9-5(3-1)6-7-8-9;1-5-4-6-2-3-7-5;6-5-3-1-2-4-7-5;1-4-3-5(2)7-6-4;7-6-4-2-1-3-5-6;1-4-3-7-5(2)6-4;1-5-3-2-4-6-5;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h1-8H;2*2-6,10H,1H3;1-7H;4,7H,1-3,5-6H2;1-6H;2-5H,6-7H2,1H3;1-6H;2*2-5H,1H3;1-5,9H;1,3,5,8H,2,4,6H2;1-5H,(H,8,9);1-5,8H;2*1-5H;3-5H,1-2H3;3-6H,2H2,1H3;1-4H;2*2-4H,1H3;1-4H,(H,7,8,9);1-5H;3-5H,1-2H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;2*2-5H,1H3;4*2-5H,1H3;1-4H;2-3H,1H3,(H,8,9);2*1-4H;1-4H;2-4H,1H3;1-4H,(H2,6,7);3H,1-2H3;1-5,7H;3H,1-2H3;2-4H,1H3;3*2-3H,1H3/q;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;.
What are the key properties of 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine?
1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine has a molecular weight of 5559.38 g/mol, XLogP of 72.99, 18 rotatable bonds, 10 hydrogen bond donors, and 77 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;3-chloropyridine;dibenzothiophene;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;3,5-dimethylpyridine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);3-ethylpyridine;2-fluoro-3-methylpyridine;3-fluoro-2-methylpyridine;3-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;isoquinoline;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;4-methoxypyridine;6-methyl-1H-indole;5-methyl-2H-isoindole;2-methylpyrazine;bis(2-methylpyridine);3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1H-pyrrolo[2,3-b]pyridine;6H-pyrrolo[3,4-b]pyridine;quinazoline;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine;tetrazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine;4-(trifluoromethyl)pyridine is sourced from PubChem (CID 159991720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).