1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

C105H84F8N24O25S11 — CID 161131370

About 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea

1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (PubChem CID 161131370) has the molecular formula C105H84F8N24O25S11 and a molecular weight of 2586.69 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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• PubChem CID: 161131370
• Molecular Formula: C105H84F8N24O25S11
• Molecular Weight: 2586.69 g/mol
• Exact Mass: 2584.28
• IUPAC Name: 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
• SMILES: CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CSc1ccc2c(c1)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
• InChI: InChI=1S/C22H18FN5O5S2.C21H15F4N5O5S2.2C21H18FN5O5S2.C20H15FN4O5S3/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;1-26(2)14-4-5-15-12(9-14)10-18(28)27(20(15)29)17-7-3-13(11-23-17)24-21(30)25-34(31,32)19-8-6-16(22)33-19;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;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/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);3-9,11H,10H2,1-2H3,(H2,24,25,30);3-9,11,23H,2,10H2,1H3,(H2,25,26,30);2-7,9-10H,8H2,1H3,(H2,23,24,28)
• InChIKey: UMFSFSAXUZLCIV-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 667.03 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 28
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2586.69
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea (CID 161131370) is 1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea.

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is CCNc1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN(C)c1ccc2c(c1)CC(=O)N(c1ccc(NC(=O)NS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CSc1ccc2c(c1)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-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

The InChIKey is UMFSFSAXUZLCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5S2.C21H15F4N5O5S2.2C21H18FN5O5S2.C20H15FN4O5S3/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;1-26(2)14-4-5-15-12(9-14)10-18(28)27(20(15)29)17-7-3-13(11-23-17)24-21(30)25-34(31,32)19-8-6-16(22)33-19;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;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/h3-9,11,13,25H,1-2,10H2,(H2,26,27,31);1-7,9,27H,8,10H2,(H2,28,29,33);3-9,11H,10H2,1-2H3,(H2,24,25,30);3-9,11,23H,2,10H2,1H3,(H2,25,26,30);2-7,9-10H,8H2,1H3,(H2,23,24,28).

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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea?

1-[6-[6-(cyclopropylamino)-1,3-dioxo-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea;1-[6-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea has a molecular weight of 2586.69 g/mol, XLogP of 15.38, 28 rotatable bonds, 13 hydrogen bond donors, and 40 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-[6-(dimethylamino)-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-[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-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 161131370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).