3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine

C90H96F8N32O5S — CID 157062441

IUPAC3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
SMILESCC(C)CCn1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)cn1.CN(C)CCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccncc3)cnc2N)c(F)c1F.COc1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)ccn1
InChIInChI=1S/C25H31F2N9O.C23H24F2N8O2.C21H20F2N8O.C21H21F2N7OS/c1-16(2)8-10-35-15-18(14-30-35)17-12-19(24(28)29-13-17)25-31-32-33-36(25)20-6-7-21(23(27)22(20)26)37-11-5-9-34(3)4;1-32(2)9-4-10-35-18-6-5-17(20(24)21(18)25)33-23(29-30-31-33)16-11-15(13-28-22(16)26)14-7-8-27-19(12-14)34-3;1-25-7-2-10-32-17-4-3-16(18(22)19(17)23)31-21(28-29-30-31)15-11-14(12-27-20(15)24)13-5-8-26-9-6-13;1-29(2)7-3-8-31-17-5-4-16(18(22)19(17)23)30-21(26-27-28-30)15-10-14(11-25-20(15)24)13-6-9-32-12-13/h6-7,12-16H,5,8-11H2,1-4H3,(H2,28,29);5-8,11-13H,4,9-10H2,1-3H3,(H2,26,28);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H2,24,27);4-6,9-12H,3,7-8H2,1-2H3,(H2,24,25)
InChIKeyABMGBKZTWVLZMZ-UHFFFAOYSA-N
MW1890.03 g/mol
LogP13.09
Rot. Bonds36

About 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine

3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (PubChem CID 157062441) has the molecular formula C90H96F8N32O5S and a molecular weight of 1890.03 g/mol. Its IUPAC name is 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
PubChem CID157062441
Molecular FormulaC90H96F8N32O5S
Molecular Weight1890.03 g/mol
Exact Mass1888.78
IUPAC Name3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine
SMILESCC(C)CCn1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)cn1.CN(C)CCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccncc3)cnc2N)c(F)c1F.COc1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)ccn1
InChIInChI=1S/C25H31F2N9O.C23H24F2N8O2.C21H20F2N8O.C21H21F2N7OS/c1-16(2)8-10-35-15-18(14-30-35)17-12-19(24(28)29-13-17)25-31-32-33-36(25)20-6-7-21(23(27)22(20)26)37-11-5-9-34(3)4;1-32(2)9-4-10-35-18-6-5-17(20(24)21(18)25)33-23(29-30-31-33)16-11-15(13-28-22(16)26)14-7-8-27-19(12-14)34-3;1-25-7-2-10-32-17-4-3-16(18(22)19(17)23)31-21(28-29-30-31)15-11-14(12-27-20(15)24)13-5-8-26-9-6-13;1-29(2)7-3-8-31-17-5-4-16(18(22)19(17)23)30-21(26-27-28-30)15-10-14(11-25-20(15)24)13-6-9-32-12-13/h6-7,12-16H,5,8-11H2,1-4H3,(H2,28,29);5-8,11-13H,4,9-10H2,1-3H3,(H2,26,28);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H2,24,27);4-6,9-12H,3,7-8H2,1-2H3,(H2,24,25)
InChIKeyABMGBKZTWVLZMZ-UHFFFAOYSA-N
XLogP13.09
TPSA441.54 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds36
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001890.03
LogP ≤ 513.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine with MolForge

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Related Compounds

2-(2,3-Dihydro-1-benzofuran-5-yl)-4-methyl-1,3-thiazole;4,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole;2-(4-fluorophenoxy)-3-methylpyridine;1-(4-fluorophenyl)-4,5-dimethylpyrazole;1-(4-fluorophenyl)-4-methyl-5-(trifluoromethyl)pyrazole;3-methyl-2-phenoxypyridine;5-methyl-2-phenoxypyridine;3-methyl-5-phenylpyridine;4-methyl-1-phenyl-5-(trifluoromethyl)pyrazole;4-methyl-2-piperidin-1-ylpyridine;5-methyl-2-piperidin-1-ylpyridine
CID 157837412
7-(2,4-Difluorophenyl)-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;7-(2,4-difluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;8-(2,6-dimethyl-4-pyridinyl)-2-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;7-(4-fluoro-2-methoxyphenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2-methyl-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;7-(1-methylpyrazol-3-yl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-(1,3-thiazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 158035203
4-[4-[5-[difluoro(phenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-[(4-fluorophenoxy)methyl]pyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(2-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(3-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine;4-[4-[5-(4-fluorophenyl)sulfanylpyrimidin-2-yl]piperazin-1-yl]-N-[1-[[(2S)-morpholin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
CID 158224468
3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;4-[6-fluoro-5-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-3-pyridinyl]morpholine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine
CID 159106309
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol
CID 159142653
3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;3-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine
CID 159154801
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-(oxan-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-ethyl-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 159259833
6-(2-Cyclopropylethynyl)-2-(4-piperidin-4-yloxyanilino)-8-[(5-pyrazol-1-yl-1,2-thiazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-[4-(4-methylmorpholin-2-yl)anilino]-8-[(3-propan-2-ylthiophen-2-yl)methyl]pyrido[2,3-d]pyrimidin-7-one;8-[[2-(2-methoxyethyl)thiophen-3-yl]methyl]-2-(4-piperidin-3-yloxyanilino)-6-prop-1-ynylpyrido[2,3-d]pyrimidin-7-one;6-(3-methylbut-1-ynyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(trifluoromethyl)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 160364116
2-benzyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-butyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-(2,2-difluoropropyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-(oxolan-3-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;2-(2-phenylethyl)-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 160466883
3-[2-fluoro-5-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;3-[2-fluoro-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;N-[3-(4-methylpiperazin-1-yl)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;3-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridine;N-(3-morpholin-4-ylphenyl)-4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-amine;4-[3-(4-thiophen-3-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-(trifluoromethoxy)phenyl]morpholine
CID 160645408
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 161577256
3-bromo-5-cyclohexyl-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-cyclohexyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(6-ethoxy-1-hydroxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]methanol;2-[(1S,2R)-2-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]propan-2-ol;5-cyclohexyl-3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 161986113

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The IUPAC name of 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine (CID 157062441) is 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The canonical SMILES for 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is CC(C)CCn1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)cn1.CN(C)CCCOc1ccc(-n2nnnc2-c2cc(-c3ccsc3)cnc2N)c(F)c1F.CNCCCOc1ccc(-n2nnnc2-c2cc(-c3ccncc3)cnc2N)c(F)c1F.COc1cc(-c2cnc(N)c(-c3nnnn3-c3ccc(OCCCN(C)C)c(F)c3F)c2)ccn1.
What is the InChIKey of 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
The InChIKey is ABMGBKZTWVLZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N9O.C23H24F2N8O2.C21H20F2N8O.C21H21F2N7OS/c1-16(2)8-10-35-15-18(14-30-35)17-12-19(24(28)29-13-17)25-31-32-33-36(25)20-6-7-21(23(27)22(20)26)37-11-5-9-34(3)4;1-32(2)9-4-10-35-18-6-5-17(20(24)21(18)25)33-23(29-30-31-33)16-11-15(13-28-22(16)26)14-7-8-27-19(12-14)34-3;1-25-7-2-10-32-17-4-3-16(18(22)19(17)23)31-21(28-29-30-31)15-11-14(12-27-20(15)24)13-5-8-26-9-6-13;1-29(2)7-3-8-31-17-5-4-16(18(22)19(17)23)30-21(26-27-28-30)15-10-14(11-25-20(15)24)13-6-9-32-12-13/h6-7,12-16H,5,8-11H2,1-4H3,(H2,28,29);5-8,11-13H,4,9-10H2,1-3H3,(H2,26,28);3-6,8-9,11-12,25H,2,7,10H2,1H3,(H2,24,27);4-6,9-12H,3,7-8H2,1-2H3,(H2,24,25).
What are the key properties of 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine?
3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine has a molecular weight of 1890.03 g/mol, XLogP of 13.09, 36 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,3-difluoro-4-[3-(methylamino)propoxy]phenyl]tetrazol-5-yl]-5-pyridin-4-ylpyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-(2-methoxy-4-pyridinyl)pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-[1-(3-methylbutyl)pyrazol-4-yl]pyridin-2-amine;3-[1-[4-[3-(dimethylamino)propoxy]-2,3-difluorophenyl]tetrazol-5-yl]-5-thiophen-3-ylpyridin-2-amine is sourced from PubChem (CID 157062441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).