3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide

C114H124F9N25O21S3 — CID 158215955

About 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide

3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide (PubChem CID 158215955) has the molecular formula C114H124F9N25O21S3 and a molecular weight of 2447.58 g/mol. Its IUPAC name is 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide
• PubChem CID: 158215955
• Molecular Formula: C114H124F9N25O21S3
• Molecular Weight: 2447.58 g/mol
• Exact Mass: 2445.84
• IUPAC Name: 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide
• SMILES: CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)n(C)c1=O)c1ccccc1.CCn1[nH]c(=O)c(NC(c2cccs2)C(F)(F)F)c(Nc2cccc(C(=O)N(C)C)c2O)c1=O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)[nH]n(C)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)n(C)n(C)c2=O)c1O
• InChI: InChI=1S/C29H31N5O4.C23H29N5O5.2C21H22F3N5O4S.C20H20F3N5O4S/c1-5-22(19-13-8-6-9-14-19)30-24-25(31-23-18-12-17-21(26(23)35)27(36)32(2)3)29(38)34(33(4)28(24)37)20-15-10-7-11-16-20;1-7-15(17-12-11-13(2)33-17)24-18-19(23(32)28(6)27(5)22(18)31)25-16-10-8-9-14(20(16)29)21(30)26(3)4;1-27(2)18(31)11-7-5-8-12(16(11)30)25-14-15(20(33)29(4)28(3)19(14)32)26-17(21(22,23)24)13-9-6-10-34-13;1-4-29-20(33)15(25-12-8-5-7-11(16(12)30)19(32)28(2)3)14(18(31)27-29)26-17(21(22,23)24)13-9-6-10-34-13;1-27(2)18(31)10-6-4-7-11(15(10)29)24-14-13(17(30)26-28(3)19(14)32)25-16(20(21,22)23)12-8-5-9-33-12/h6-18,22,30-31,35H,5H2,1-4H3;8-12,15,24-25,29H,7H2,1-6H3;5-10,17,25-26,30H,1-4H3;5-10,17,25-26,30H,4H2,1-3H3,(H,27,31);4-9,16,24-25,29H,1-3H3,(H,26,30)/t22-;;;;/m1..../s1
• InChIKey: GCQKUQLINRUOIK-VTTXPQSASA-N
• XLogP: 16.45
• TPSA: 577.86 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2447.58
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide?

The IUPAC name of 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide (CID 158215955) is 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide.

What is the SMILES notation for 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide?

The canonical SMILES for 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide is CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(C)n(C)c1=O)c1ccc(C)o1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)n(C)c1=O)c1ccccc1.CCn1[nH]c(=O)c(NC(c2cccs2)C(F)(F)F)c(Nc2cccc(C(=O)N(C)C)c2O)c1=O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)[nH]n(C)c2=O)c1O.CN(C)C(=O)c1cccc(Nc2c(NC(c3cccs3)C(F)(F)F)c(=O)n(C)n(C)c2=O)c1O.

What is the InChIKey of 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide?

The InChIKey is GCQKUQLINRUOIK-VTTXPQSASA-N. The full InChI is InChI=1S/C29H31N5O4.C23H29N5O5.2C21H22F3N5O4S.C20H20F3N5O4S/c1-5-22(19-13-8-6-9-14-19)30-24-25(31-23-18-12-17-21(26(23)35)27(36)32(2)3)29(38)34(33(4)28(24)37)20-15-10-7-11-16-20;1-7-15(17-12-11-13(2)33-17)24-18-19(23(32)28(6)27(5)22(18)31)25-16-10-8-9-14(20(16)29)21(30)26(3)4;1-27(2)18(31)11-7-5-8-12(16(11)30)25-14-15(20(33)29(4)28(3)19(14)32)26-17(21(22,23)24)13-9-6-10-34-13;1-4-29-20(33)15(25-12-8-5-7-11(16(12)30)19(32)28(2)3)14(18(31)27-29)26-17(21(22,23)24)13-9-6-10-34-13;1-27(2)18(31)10-6-4-7-11(15(10)29)24-14-13(17(30)26-28(3)19(14)32)25-16(20(21,22)23)12-8-5-9-33-12/h6-18,22,30-31,35H,5H2,1-4H3;8-12,15,24-25,29H,7H2,1-6H3;5-10,17,25-26,30H,1-4H3;5-10,17,25-26,30H,4H2,1-3H3,(H,27,31);4-9,16,24-25,29H,1-3H3,(H,26,30)/t22-;;;;/m1..../s1.

What are the key properties of 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide?

3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide has a molecular weight of 2447.58 g/mol, XLogP of 16.45, 34 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,2-dimethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[1,2-dimethyl-5-[1-(5-methylfuran-2-yl)propylamino]-3,6-dioxopyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;3-[[2-ethyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide;2-hydroxy-N,N-dimethyl-3-[[2-methyl-3,6-dioxo-5-[(2,2,2-trifluoro-1-thiophen-2-ylethyl)amino]-1H-pyridazin-4-yl]amino]benzamide is sourced from PubChem (CID 158215955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).