3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C117H131F6N25O21S2 — CID 158193061

About 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 158193061) has the molecular formula C117H131F6N25O21S2 and a molecular weight of 2401.61 g/mol. Its IUPAC name is 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 158193061
• Molecular Formula: C117H131F6N25O21S2
• Molecular Weight: 2401.61 g/mol
• Exact Mass: 2399.93
• IUPAC Name: 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)[nH]c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(CC)[nH]c1=O)c1ccco1.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)n(C)n(C)c2=O)c1O.C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)[nH]c1=O)C(C)(C)C
• InChI: InChI=1S/C28H29N5O4.C25H31N5O4.C22H27N5O5.2C21H22F3N5O4S/c1-4-21(18-12-7-5-8-13-18)29-23-24(28(37)33(31-26(23)35)19-14-9-6-10-15-19)30-22-17-11-16-20(25(22)34)27(36)32(2)3;1-15(25(2,3)4)26-19-20(24(34)30(28-22(19)32)16-11-8-7-9-12-16)27-18-14-10-13-17(21(18)31)23(33)29(5)6;1-5-14(16-11-8-12-32-16)23-17-18(22(31)27(6-2)25-20(17)29)24-15-10-7-9-13(19(15)28)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/h5-17,21,29-30,34H,4H2,1-3H3,(H,31,35);7-15,26-27,31H,1-6H3,(H,28,32);7-12,14,23-24,28H,5-6H2,1-4H3,(H,25,29);5-10,17,25-26,30H,1-4H3;5-10,17,25-26,30H,4H2,1-3H3,(H,27,31)/t21-;15-;14-;;/m101../s1
• InChIKey: FZZSEALFDGINHA-BJALUPJESA-N
• XLogP: 17.12
• TPSA: 599.58 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2401.61
LogP ≤ 5	17.12
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 158193061) is 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)[nH]c1=O)c1ccccc1.CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(CC)[nH]c1=O)c1ccco1.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)n(C)n(C)c2=O)c1O.C[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)n(-c2ccccc2)[nH]c1=O)C(C)(C)C.

What is the InChIKey of 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is FZZSEALFDGINHA-BJALUPJESA-N. The full InChI is InChI=1S/C28H29N5O4.C25H31N5O4.C22H27N5O5.2C21H22F3N5O4S/c1-4-21(18-12-7-5-8-13-18)29-23-24(28(37)33(31-26(23)35)19-14-9-6-10-15-19)30-22-17-11-16-20(25(22)34)27(36)32(2)3;1-15(25(2,3)4)26-19-20(24(34)30(28-22(19)32)16-11-8-7-9-12-16)27-18-14-10-13-17(21(18)31)23(33)29(5)6;1-5-14(16-11-8-12-32-16)23-17-18(22(31)27(6-2)25-20(17)29)24-15-10-7-9-13(19(15)28)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/h5-17,21,29-30,34H,4H2,1-3H3,(H,31,35);7-15,26-27,31H,1-6H3,(H,28,32);7-12,14,23-24,28H,5-6H2,1-4H3,(H,25,29);5-10,17,25-26,30H,1-4H3;5-10,17,25-26,30H,4H2,1-3H3,(H,27,31)/t21-;15-;14-;;/m101../s1.

What are the key properties of 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 2401.61 g/mol, XLogP of 17.12, 35 rotatable bonds, 19 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[(2S)-3,3-dimethylbutan-2-yl]amino]-3,6-dioxo-2-phenyl-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;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-[[3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]-1H-pyridazin-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;3-[[2-ethyl-5-[[(1R)-1-(furan-2-yl)propyl]amino]-3,6-dioxo-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 158193061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).