1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C114H85F5N26O21S10 — CID 158953322

IUPAC1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCN1Cc2c(n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)c3ccccc23)C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H20FN5O4S2.C25H19FN6O4S2.C22H18FN5O4S2.C21H16FN5O4S2.C20H12FN5O5S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-16-14-4-2-3-5-15(14)21(29)28(17(16)12-27)19-8-6-13(10-24-19)25-22(30)26-34(31,32)20-9-7-18(23)33-20;22-17-6-8-19(32-17)33(30,31)26-21(29)25-12-5-7-18(24-9-12)27-16-11-23-10-15(16)13-3-1-2-4-14(13)20(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-9,23H,10-11H2,(H2,25,26,29);1-10H,(H2,24,25,28)
InChIKeyJLRVTIGWMXCNOE-UHFFFAOYSA-N
MW2570.75 g/mol
LogP17.99
Rot. Bonds24

About 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 158953322) has the molecular formula C114H85F5N26O21S10 and a molecular weight of 2570.75 g/mol. Its IUPAC name is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
PubChem CID158953322
Molecular FormulaC114H85F5N26O21S10
Molecular Weight2570.75 g/mol
Exact Mass2568.35
IUPAC Name1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCN1Cc2c(n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)c3ccccc23)C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
InChIInChI=1S/C26H20FN5O4S2.C25H19FN6O4S2.C22H18FN5O4S2.C21H16FN5O4S2.C20H12FN5O5S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-16-14-4-2-3-5-15(14)21(29)28(17(16)12-27)19-8-6-13(10-24-19)25-22(30)26-34(31,32)20-9-7-18(23)33-20;22-17-6-8-19(32-17)33(30,31)26-21(29)25-12-5-7-18(24-9-12)27-16-11-23-10-15(16)13-3-1-2-4-14(13)20(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-9,23H,10-11H2,(H2,25,26,29);1-10H,(H2,24,25,28)
InChIKeyJLRVTIGWMXCNOE-UHFFFAOYSA-N
XLogP17.99
TPSA629.05 Ų
H-Bond Donors13
H-Bond Acceptors42
Rotatable Bonds24
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002570.75
LogP ≤ 517.99
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1042

Analyze 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 20800166
CID 157212524
CID 157212524
1-(5-chlorothiophen-2-yl)sulfonyl-3-[4-[7-(methylamino)-2,4-dioxo-1H-quinazolin-3-yl]-3-(trifluoromethyl)phenyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-oxo-5-phenyl-1-pyridinyl)-3-pyridinyl]urea
CID 160540722
CID 161049608
CID 161049608
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-pyrrolidin-1-yl-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;[2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-1,3-dioxo-4H-isoquinolin-7-yl] methanesulfinate;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-(7-methylsulfanyl-1,3-dioxo-4H-isoquinolin-2-yl)-3-pyridinyl]urea
CID 161291073
1-(5-Fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 142210215
1-(5-Chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 20800158
Ethane;1-(5-fluorothiophen-2-yl)sulfanyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
CID 142210214
CID 157236359
CID 157236359
4-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-5-one;4-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-2-methyl-1,3-dihydropyrrolo[3,4-c]isoquinolin-5-one;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-phenylisoquinolin-1-one;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-methyl-4-pyridin-4-ylisoquinolin-1-one;6-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-[1,3]oxazolo[4,5-g]isoquinolin-5-one
CID 157574549
1-[3-chloro-4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]-3-(5-chlorothiophen-2-yl)sulfonylurea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-oxo-5-phenyl-1-pyridinyl)-3-pyridinyl]urea
CID 157648600
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-oxo-5-phenyl-1-pyridinyl)-3-pyridinyl]urea
CID 157900275

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 158953322) is 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CN1Cc2c(n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)c(=O)c3ccccc23)C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncoc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.
What is the InChIKey of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is JLRVTIGWMXCNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O4S2.C25H19FN6O4S2.C22H18FN5O4S2.C21H16FN5O4S2.C20H12FN5O5S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-16-14-4-2-3-5-15(14)21(29)28(17(16)12-27)19-8-6-13(10-24-19)25-22(30)26-34(31,32)20-9-7-18(23)33-20;22-17-6-8-19(32-17)33(30,31)26-21(29)25-12-5-7-18(24-9-12)27-16-11-23-10-15(16)13-3-1-2-4-14(13)20(27)28;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-9,23H,10-11H2,(H2,25,26,29);1-10H,(H2,24,25,28).
What are the key properties of 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 2570.75 g/mol, XLogP of 17.99, 24 rotatable bonds, 13 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-2,3-dihydro-1H-pyrrolo[3,4-c]isoquinolin-4-yl)-3-pyridinyl]urea;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]oxazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158953322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).