1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine
C209H165F16N47O53S22 — CID 157212524
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine
SMILESC/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.Cc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C23H20FN5O5S2.C22H18FN5O5S2.C21H15F4N5O5S2.C21H17FN6O5S2.C21H18FN5O5S2.C20H12F4N4O5S2.C20H15FN4O7S3.C20H15FN4O6S2.C20H15FN4O5S3.C20H15FN4O5S2.CH5N/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;23-17-6-8-20(34-17)35(32,33)27-22(31)26-15-4-7-18(24-11-15)28-19(29)10-12-9-14(25-13-1-2-13)3-5-16(12)21(28)30;22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32;1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18;1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;1-31-32-34-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(29,30)18-7-5-15(21)33-18;2*1-31-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-33(29,30)18-7-5-15(21)32-18;1-11-2-4-14-12(8-11)9-17(26)25(19(14)27)16-6-3-13(10-22-16)23-20(28)24-32(29,30)18-7-5-15(21)31-18;1-2/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);3-9,11,23H,2,10H2,1H3,(H2,25,26,30);1-6,8-9H,7H2,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,23,24,28);2*2-7,9-10H,8H2,1H3,(H2,23,24,28);2-8,10H,9H2,1H3,(H2,23,24,28);2H2,1H3
InChIKeyASAVQTJBTPBQSO-UHFFFAOYSA-N
MW5192.34 g/mol
LogP29.35
Rot. Bonds53
About 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine
1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine (PubChem CID 157212524) has the molecular formula C209H165F16N47O53S22 and a molecular weight of 5192.34 g/mol. Its IUPAC name is 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine.
Molecular Properties
| Compound Name | 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine |
|---|---|
| PubChem CID | 157212524 |
| Molecular Formula | C209H165F16N47O53S22 |
| Molecular Weight | 5192.34 g/mol |
| Exact Mass | 5187.53 |
| IUPAC Name | 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine |
| SMILES | C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.Cc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1 |
| InChI | InChI=1S/C23H20FN5O5S2.C22H18FN5O5S2.C21H15F4N5O5S2.C21H17FN6O5S2.C21H18FN5O5S2.C20H12F4N4O5S2.C20H15FN4O7S3.C20H15FN4O6S2.C20H15FN4O5S3.C20H15FN4O5S2.CH5N/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;23-17-6-8-20(34-17)35(32,33)27-22(31)26-15-4-7-18(24-11-15)28-19(29)10-12-9-14(25-13-1-2-13)3-5-16(12)21(28)30;22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32;1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18;1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;1-31-32-34-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(29,30)18-7-5-15(21)33-18;2*1-31-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-33(29,30)18-7-5-15(21)32-18;1-11-2-4-14-12(8-11)9-17(26)25(19(14)27)16-6-3-13(10-22-16)23-20(28)24-32(29,30)18-7-5-15(21)31-18;1-2/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);3-9,11,23H,2,10H2,1H3,(H2,25,26,30);1-6,8-9H,7H2,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,23,24,28);2*2-7,9-10H,8H2,1H3,(H2,23,24,28);2-8,10H,9H2,1H3,(H2,23,24,28);2H2,1H3 |
| InChIKey | ASAVQTJBTPBQSO-UHFFFAOYSA-N |
| XLogP | 29.35 |
| TPSA | 1386.82 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 81 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 347 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5192.34 |
| LogP ≤ 5 | 29.35 |
| H-Bond Donors ≤ 5 | 25 |
| H-Bond Acceptors ≤ 10 | 81 |
Frequently Asked Questions
What is the IUPAC name of 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine?
The IUPAC name of 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine (CID 157212524) is 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine.
What is the SMILES notation for 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine?
The canonical SMILES for 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN.COOSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.COc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CSc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.Cc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.O=C(Nc1ccc(N2C(=O)Cc3cc(N4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NC4CC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3cc(NCC(F)(F)F)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(N2C(=O)Cc3ccc(C(F)(F)F)cc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine?
The InChIKey is ASAVQTJBTPBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5S2.C22H18FN5O5S2.C21H15F4N5O5S2.C21H17FN6O5S2.C21H18FN5O5S2.C20H12F4N4O5S2.C20H15FN4O7S3.C20H15FN4O6S2.C20H15FN4O5S3.C20H15FN4O5S2.CH5N/c24-18-6-8-21(35-18)36(33,34)27-23(32)26-15-3-7-19(25-13-15)29-20(30)12-14-11-16(28-9-1-2-10-28)4-5-17(14)22(29)31;23-17-6-8-20(34-17)35(32,33)27-22(31)26-15-4-7-18(24-11-15)28-19(29)10-12-9-14(25-13-1-2-13)3-5-16(12)21(28)30;22-15-4-6-18(36-15)37(34,35)29-20(33)28-13-2-5-16(26-9-13)30-17(31)8-11-7-12(27-10-21(23,24)25)1-3-14(11)19(30)32;1-24-19(23)11-2-4-14-12(8-11)9-17(29)28(20(14)30)16-6-3-13(10-25-16)26-21(31)27-35(32,33)18-7-5-15(22)34-18;1-2-23-13-3-5-15-12(9-13)10-18(28)27(20(15)29)17-7-4-14(11-24-17)25-21(30)26-34(31,32)19-8-6-16(22)33-19;21-14-4-6-17(34-14)35(32,33)27-19(31)26-12-3-5-15(25-9-12)28-16(29)7-10-1-2-11(20(22,23)24)8-13(10)18(28)30;1-31-32-34-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-35(29,30)18-7-5-15(21)33-18;2*1-31-13-4-2-11-8-17(26)25(19(27)14(11)9-13)16-6-3-12(10-22-16)23-20(28)24-33(29,30)18-7-5-15(21)32-18;1-11-2-4-14-12(8-11)9-17(26)25(19(14)27)16-6-3-13(10-22-16)23-20(28)24-32(29,30)18-7-5-15(21)31-18;1-2/h3-8,11,13H,1-2,9-10,12H2,(H2,26,27,32);3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);3-9,11,23H,2,10H2,1H3,(H2,25,26,30);1-6,8-9H,7H2,(H2,26,27,31);2-7,9-10H,8H2,1H3,(H2,23,24,28);2*2-7,9-10H,8H2,1H3,(H2,23,24,28);2-8,10H,9H2,1H3,(H2,23,24,28);2H2,1H3.
What are the key properties of 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine?
1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine has a molecular weight of 5192.34 g/mol, XLogP of 29.35, 53 rotatable bonds, 25 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-(1,3-dioxo-6-pyrrolidin-1-yl-4H-isoquinolin-2-yl)-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-6-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[1,3-dioxo-7-(trifluoromethyl)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(ethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methoxy-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(N'-methylcarbamimidoyl)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(6-methyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylperoxysulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea;methanamine is sourced from PubChem (CID 157212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157212524 — identifiers, structure, computed properties (public domain)
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