5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C282H299F21N60O28 — CID 158547267

IUPAC5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCCC(C)n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3C)cc2)c(C(N)=O)c1N.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)F)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)c(F)c1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)cc1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)c3ccccc3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CCC(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C27H26FN5O2.2C25H28FN5O3.C24H26FN5O3.C24H28FN5O2.C23H22F3N5O3.2C23H26FN5O2.C22H21F4N5O2.C22H22F3N5O2.2C22H23F2N5O2/c1-16-8-13-21(28)14-22(16)27(35)31-15-18-9-11-20(12-10-18)24-23(26(30)34)25(29)33(32-24)17(2)19-6-4-3-5-7-19;2*1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18;1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18;1-13(2)15(4)30-22(26)20(23(27)31)21(29-30)17-8-6-16(7-9-17)12-28-24(32)19-11-18(25)10-5-14(19)3;1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14;1-13(2)12-29-21(25)19(22(26)30)20(28-29)16-7-5-15(6-8-16)11-27-23(31)18-10-17(24)9-4-14(18)3;1-4-14(3)29-21(25)19(22(26)30)20(28-29)16-8-6-15(7-9-16)12-27-23(31)18-11-17(24)10-5-13(18)2;1-12-2-7-15(23)10-16(12)21(33)29-11-13-3-5-14(6-4-13)18-17(20(28)32)19(27)31(30-18)9-8-22(24,25)26;1-11-3-8-15(23)9-16(11)22(32)28-10-13-4-6-14(7-5-13)18-17(21(27)31)20(26)30(29-18)12(2)19(24)25;1-11(2)29-20(25)18(21(26)30)19(28-29)13-5-6-14(17(24)8-13)10-27-22(31)16-9-15(23)7-4-12(16)3;1-11(2)29-20(25)18(21(26)30)19(28-29)15-7-5-13(8-17(15)24)10-27-22(31)16-9-14(23)6-4-12(16)3/h3-14,17H,15,29H2,1-2H3,(H2,30,34)(H,31,35);2*3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33);4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32);5-11,13,15H,12,26H2,1-4H3,(H2,27,31)(H,28,32);2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33);4-10,13H,11-12,25H2,1-3H3,(H2,26,30)(H,27,31);5-11,14H,4,12,25H2,1-3H3,(H2,26,30)(H,27,31);2-7,10H,8-9,11,27H2,1H3,(H2,28,32)(H,29,33);3-9,12,19H,10,26H2,1-2H3,(H2,27,31)(H,28,32);2*4-9,11H,10,25H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyHPGVCVOSJWCPNA-UHFFFAOYSA-N
MW5375.84 g/mol
LogP40.76
Rot. Bonds80

About 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 158547267) has the molecular formula C282H299F21N60O28 and a molecular weight of 5375.84 g/mol. Its IUPAC name is 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID158547267
Molecular FormulaC282H299F21N60O28
Molecular Weight5375.84 g/mol
Exact Mass5372.35
IUPAC Name5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCCC(C)n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3C)cc2)c(C(N)=O)c1N.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)F)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)c(F)c1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)cc1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)c3ccccc3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CCC(F)(F)F)c(N)c2C(N)=O)cc1
InChIInChI=1S/C27H26FN5O2.2C25H28FN5O3.C24H26FN5O3.C24H28FN5O2.C23H22F3N5O3.2C23H26FN5O2.C22H21F4N5O2.C22H22F3N5O2.2C22H23F2N5O2/c1-16-8-13-21(28)14-22(16)27(35)31-15-18-9-11-20(12-10-18)24-23(26(30)34)25(29)33(32-24)17(2)19-6-4-3-5-7-19;2*1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18;1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18;1-13(2)15(4)30-22(26)20(23(27)31)21(29-30)17-8-6-16(7-9-17)12-28-24(32)19-11-18(25)10-5-14(19)3;1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14;1-13(2)12-29-21(25)19(22(26)30)20(28-29)16-7-5-15(6-8-16)11-27-23(31)18-10-17(24)9-4-14(18)3;1-4-14(3)29-21(25)19(22(26)30)20(28-29)16-8-6-15(7-9-16)12-27-23(31)18-11-17(24)10-5-13(18)2;1-12-2-7-15(23)10-16(12)21(33)29-11-13-3-5-14(6-4-13)18-17(20(28)32)19(27)31(30-18)9-8-22(24,25)26;1-11-3-8-15(23)9-16(11)22(32)28-10-13-4-6-14(7-5-13)18-17(21(27)31)20(26)30(29-18)12(2)19(24)25;1-11(2)29-20(25)18(21(26)30)19(28-29)13-5-6-14(17(24)8-13)10-27-22(31)16-9-15(23)7-4-12(16)3;1-11(2)29-20(25)18(21(26)30)19(28-29)15-7-5-13(8-17(15)24)10-27-22(31)16-9-14(23)6-4-12(16)3/h3-14,17H,15,29H2,1-2H3,(H2,30,34)(H,31,35);2*3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33);4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32);5-11,13,15H,12,26H2,1-4H3,(H2,27,31)(H,28,32);2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33);4-10,13H,11-12,25H2,1-3H3,(H2,26,30)(H,27,31);5-11,14H,4,12,25H2,1-3H3,(H2,26,30)(H,27,31);2-7,10H,8-9,11,27H2,1H3,(H2,28,32)(H,29,33);3-9,12,19H,10,26H2,1-2H3,(H2,27,31)(H,28,32);2*4-9,11H,10,25H2,1-3H3,(H2,26,30)(H,27,31)
InChIKeyHPGVCVOSJWCPNA-UHFFFAOYSA-N
XLogP40.76
TPSA1429.28 Ų
H-Bond Donors36
H-Bond Acceptors64
Rotatable Bonds80
Heavy Atoms391
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005375.84
LogP ≤ 540.76
H-Bond Donors ≤ 536
H-Bond Acceptors ≤ 1064

Analyze 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 158547267) is 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is CCC(C)n1nc(-c2ccc(CNC(=O)c3cc(F)ccc3C)cc2)c(C(N)=O)c1N.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C(F)F)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)c(F)c1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C)c(N)c2C(N)=O)cc1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)C3CCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C(C)c3ccccc3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCCOC3)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCOC3)c(N)c2C(N)=O)c(F)c1F.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(C)C)c(N)c2C(N)=O)cc1.Cc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CCC(F)(F)F)c(N)c2C(N)=O)cc1.
What is the InChIKey of 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is HPGVCVOSJWCPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2.2C25H28FN5O3.C24H26FN5O3.C24H28FN5O2.C23H22F3N5O3.2C23H26FN5O2.C22H21F4N5O2.C22H22F3N5O2.2C22H23F2N5O2/c1-16-8-13-21(28)14-22(16)27(35)31-15-18-9-11-20(12-10-18)24-23(26(30)34)25(29)33(32-24)17(2)19-6-4-3-5-7-19;2*1-14-3-8-19(26)11-20(14)25(33)29-12-16-4-6-17(7-5-16)22-21(24(28)32)23(27)31(30-22)15(2)18-9-10-34-13-18;1-14-4-9-17(25)11-19(14)24(32)28-12-15-5-7-16(8-6-15)21-20(23(27)31)22(26)30(29-21)18-3-2-10-33-13-18;1-13(2)15(4)30-22(26)20(23(27)31)21(29-30)17-8-6-16(7-9-17)12-28-24(32)19-11-18(25)10-5-14(19)3;1-11-2-4-13(24)8-16(11)23(33)29-9-12-3-5-15(19(26)18(12)25)20-17(22(28)32)21(27)31(30-20)14-6-7-34-10-14;1-13(2)12-29-21(25)19(22(26)30)20(28-29)16-7-5-15(6-8-16)11-27-23(31)18-10-17(24)9-4-14(18)3;1-4-14(3)29-21(25)19(22(26)30)20(28-29)16-8-6-15(7-9-16)12-27-23(31)18-11-17(24)10-5-13(18)2;1-12-2-7-15(23)10-16(12)21(33)29-11-13-3-5-14(6-4-13)18-17(20(28)32)19(27)31(30-18)9-8-22(24,25)26;1-11-3-8-15(23)9-16(11)22(32)28-10-13-4-6-14(7-5-13)18-17(21(27)31)20(26)30(29-18)12(2)19(24)25;1-11(2)29-20(25)18(21(26)30)19(28-29)13-5-6-14(17(24)8-13)10-27-22(31)16-9-15(23)7-4-12(16)3;1-11(2)29-20(25)18(21(26)30)19(28-29)15-7-5-13(8-17(15)24)10-27-22(31)16-9-14(23)6-4-12(16)3/h3-14,17H,15,29H2,1-2H3,(H2,30,34)(H,31,35);2*3-8,11,15,18H,9-10,12-13,27H2,1-2H3,(H2,28,32)(H,29,33);4-9,11,18H,2-3,10,12-13,26H2,1H3,(H2,27,31)(H,28,32);5-11,13,15H,12,26H2,1-4H3,(H2,27,31)(H,28,32);2-5,8,14H,6-7,9-10,27H2,1H3,(H2,28,32)(H,29,33);4-10,13H,11-12,25H2,1-3H3,(H2,26,30)(H,27,31);5-11,14H,4,12,25H2,1-3H3,(H2,26,30)(H,27,31);2-7,10H,8-9,11,27H2,1H3,(H2,28,32)(H,29,33);3-9,12,19H,10,26H2,1-2H3,(H2,27,31)(H,28,32);2*4-9,11H,10,25H2,1-3H3,(H2,26,30)(H,27,31).
What are the key properties of 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 5375.84 g/mol, XLogP of 40.76, 80 rotatable bonds, 36 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butan-2-yl-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2,3-difluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;5-amino-1-(1,1-difluoropropan-2-yl)-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;5-amino-3-[2-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[3-fluoro-4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-propan-2-ylpyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3-methylbutan-2-yl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(2-methylpropyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide;bis(5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide);5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(1-phenylethyl)pyrazole-4-carboxamide;5-amino-3-[4-[[(5-fluoro-2-methylbenzoyl)amino]methyl]phenyl]-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).