1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea

C125H95BrClF9N32O32S13 — CID 160644725

IUPAC1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
SMILESC/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)s2)cn1)C3=O.CNc1cc2c(cc1Br)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CNc1cc2c(cc1Cl)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.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
InChIInChI=1S/C22H18FN5O5S2.C21H15F4N5O5S2.C21H15FN6O7S3.C21H17FN6O5S2.C20H15BrFN5O5S2.C20H15ClFN5O5S2/c23-17-6-8-20(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;1-10-24-14-6-11-7-18(29)28(20(30)13(11)8-15(14)37(32,33)26-10)17-4-2-12(9-23-17)25-21(31)27-38(34,35)19-5-3-16(22)36-19;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;2*1-23-14-6-10-7-17(28)27(19(29)12(10)8-13(14)21)16-4-2-11(9-24-16)25-20(30)26-34(31,32)18-5-3-15(22)33-18/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-6,8-9H,7H2,1H3,(H,24,26)(H2,25,27,31);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);2*2-6,8-9,23H,7H2,1H3,(H2,25,26,30)
InChIKeyRJQFQYMFPOGBKZ-UHFFFAOYSA-N
MW3260.54 g/mol
LogP17.05
Rot. Bonds31

About 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea

1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (PubChem CID 160644725) has the molecular formula C125H95BrClF9N32O32S13 and a molecular weight of 3260.54 g/mol. Its IUPAC name is 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
PubChem CID160644725
Molecular FormulaC125H95BrClF9N32O32S13
Molecular Weight3260.54 g/mol
Exact Mass3256.19
IUPAC Name1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea
SMILESC/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)s2)cn1)C3=O.CNc1cc2c(cc1Br)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CNc1cc2c(cc1Cl)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.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
InChIInChI=1S/C22H18FN5O5S2.C21H15F4N5O5S2.C21H15FN6O7S3.C21H17FN6O5S2.C20H15BrFN5O5S2.C20H15ClFN5O5S2/c23-17-6-8-20(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;1-10-24-14-6-11-7-18(29)28(20(30)13(11)8-15(14)37(32,33)26-10)17-4-2-12(9-23-17)25-21(31)27-38(34,35)19-5-3-16(22)36-19;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;2*1-23-14-6-10-7-17(28)27(19(29)12(10)8-13(14)21)16-4-2-11(9-24-16)25-20(30)26-34(31,32)18-5-3-15(22)33-18/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-6,8-9H,7H2,1H3,(H,24,26)(H2,25,27,31);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);2*2-6,8-9,23H,7H2,1H3,(H2,25,26,30)
InChIKeyRJQFQYMFPOGBKZ-UHFFFAOYSA-N
XLogP17.05
TPSA898.27 Ų
H-Bond Donors18
H-Bond Acceptors50
Rotatable Bonds31
Heavy Atoms213
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003260.54
LogP ≤ 517.05
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?
The IUPAC name of 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea (CID 160644725) is 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is C/N=C(\N)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CC1=NS(=O)(=O)c2cc3c(cc2N1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)s2)cn1)C3=O.CNc1cc2c(cc1Br)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.CNc1cc2c(cc1Cl)C(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C(=O)C2.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.
What is the InChIKey of 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?
The InChIKey is RJQFQYMFPOGBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5S2.C21H15F4N5O5S2.C21H15FN6O7S3.C21H17FN6O5S2.C20H15BrFN5O5S2.C20H15ClFN5O5S2/c23-17-6-8-20(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;1-10-24-14-6-11-7-18(29)28(20(30)13(11)8-15(14)37(32,33)26-10)17-4-2-12(9-23-17)25-21(31)27-38(34,35)19-5-3-16(22)36-19;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;2*1-23-14-6-10-7-17(28)27(19(29)12(10)8-13(14)21)16-4-2-11(9-24-16)25-20(30)26-34(31,32)18-5-3-15(22)33-18/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);2-6,8-9H,7H2,1H3,(H,24,26)(H2,25,27,31);2-8,10H,9H2,1H3,(H2,23,24)(H2,26,27,31);2*2-6,8-9,23H,7H2,1H3,(H2,25,26,30).
What are the key properties of 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea?
1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea has a molecular weight of 3260.54 g/mol, XLogP of 17.05, 31 rotatable bonds, 18 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[7-bromo-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[7-chloro-6-(methylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(2,2,2-trifluoroethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;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-(3-methyl-1,1,7,9-tetraoxo-4,6-dihydropyrido[4,3-g][1,2,4]benzothiadiazin-8-yl)-3-pyridinyl]urea is sourced from PubChem (CID 160644725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).