2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

C121H79Cl15F6N42O28 — CID 158302634

IUPAC2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]C([2H])([2H])C(C)c1c(Cl)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2Cl)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(F)c(Oc2cc(C(C)C([2H])([2H])[2H])c(=O)[nH]n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O4.2C17H11Cl3N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.C17H12ClFN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;2*1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2*3-4,6H,1-2H3,(H,23,28)(H,22,27,29);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i;1D3,3D,4D;1D3;;1D3;;1D3,3D,4D
InChIKeyGMRIFMAQKAJCTF-FHQJGTKNSA-N
MW3231.11 g/mol
LogP16.42
Rot. Bonds33

About 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile

2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (PubChem CID 158302634) has the molecular formula C121H79Cl15F6N42O28 and a molecular weight of 3231.11 g/mol. Its IUPAC name is 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
PubChem CID158302634
Molecular FormulaC121H79Cl15F6N42O28
Molecular Weight3231.11 g/mol
Exact Mass3222.23
IUPAC Name2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile
SMILESCC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]C([2H])([2H])C(C)c1c(Cl)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2Cl)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(F)c(Oc2cc(C(C)C([2H])([2H])[2H])c(=O)[nH]n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C19H14Cl2N6O4.2C17H11Cl3N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.C17H12ClFN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;2*1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2*3-4,6H,1-2H3,(H,23,28)(H,22,27,29);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i;1D3,3D,4D;1D3;;1D3;;1D3,3D,4D
InChIKeyGMRIFMAQKAJCTF-FHQJGTKNSA-N
XLogP16.42
TPSA1025.64 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds33
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003231.11
LogP ≤ 516.42
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The IUPAC name of 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile (CID 158302634) is 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile.
What is the SMILES notation for 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The canonical SMILES for 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is CC(F)Cc1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.CC(c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O)C(F)(F)F.N#Cc1nn(-c2cc(Cl)c(Oc3cc(C4CCCC4)c(=O)[nH]n3)c(Cl)c2)c(=O)[nH]c1=O.[2H]C([2H])([2H])C(C)(F)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]C([2H])([2H])C(C)c1c(Cl)c(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O.[2H]c1c(Cl)c(Oc2n[nH]c(=O)c(C(C)C([2H])([2H])[2H])c2Cl)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.[2H]c1c(F)c(Oc2cc(C(C)C([2H])([2H])[2H])c(=O)[nH]n2)c(Cl)c([2H])c1-n1nc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
The InChIKey is GMRIFMAQKAJCTF-FHQJGTKNSA-N. The full InChI is InChI=1S/C19H14Cl2N6O4.2C17H11Cl3N6O4.C17H9Cl2F3N6O4.2C17H11Cl2FN6O4.C17H12ClFN6O4/c20-12-5-10(27-19(30)23-18(29)14(8-22)26-27)6-13(21)16(12)31-15-7-11(17(28)25-24-15)9-3-1-2-4-9;2*1-6(2)11-12(20)16(24-23-15(11)28)30-13-8(18)3-7(4-9(13)19)26-17(29)22-14(27)10(5-21)25-26;1-6(17(20,21)22)8-4-12(25-26-14(8)29)32-13-9(18)2-7(3-10(13)19)28-16(31)24-15(30)11(5-23)27-28;1-17(2,20)8-5-12(23-24-14(8)27)30-13-9(18)3-7(4-10(13)19)26-16(29)22-15(28)11(6-21)25-26;1-7(20)2-8-3-13(23-24-15(8)27)30-14-10(18)4-9(5-11(14)19)26-17(29)22-16(28)12(6-21)25-26;1-7(2)9-5-13(22-23-15(9)26)29-14-10(18)3-8(4-11(14)19)25-17(28)21-16(27)12(6-20)24-25/h5-7,9H,1-4H2,(H,25,28)(H,23,29,30);2*3-4,6H,1-2H3,(H,23,28)(H,22,27,29);2-4,6H,1H3,(H,26,29)(H,24,30,31);3-5H,1-2H3,(H,24,27)(H,22,28,29);3-5,7H,2H2,1H3,(H,24,27)(H,22,28,29);3-5,7H,1-2H3,(H,23,26)(H,21,27,28)/i;1D3,3D,4D;1D3;;1D3;;1D3,3D,4D.
What are the key properties of 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile?
2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 3231.11 g/mol, XLogP of 16.42, 33 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2,6-dideuterio-5-fluoro-4-[[6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]-2,6-dideuteriophenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[4-chloro-6-oxo-5-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[(5-cyclopentyl-6-oxo-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[5-(2-fluoropropyl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trideuterio-2-fluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-5-(1,1,1-trifluoropropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 158302634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).