6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

C93H86Cl10F4N30O17 — CID 162203975

About 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate

6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (PubChem CID 162203975) has the molecular formula C93H86Cl10F4N30O17 and a molecular weight of 2326.43 g/mol. Its IUPAC name is 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.

Molecular Properties

• Compound Name: 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
• PubChem CID: 162203975
• Molecular Formula: C93H86Cl10F4N30O17
• Molecular Weight: 2326.43 g/mol
• Exact Mass: 2320.36
• IUPAC Name: 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(=C)C)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)(C)O)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCOCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.[H]/N=C(\C=C(/C(N)=O)[C@@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl
• InChI: InChI=1S/C20H18Cl2F2N6O3.C20H20Cl2F2N6O3.C19H18Cl2N6O4.C17H16Cl2N6O4.C17H14Cl2N6O3/c1-8(10-6-20(23,24)7-10)12-5-15(27-28-18(12)31)33-16-13(21)3-11(4-14(16)22)30-19(32)26-9(2)17(25)29-30;1-8(10-6-20(23,24)7-10)12(18(27)31)5-15(25)33-16-13(21)3-11(4-14(16)22)30-19(32)28-9(2)17(26)29-30;1-9-17(22)26-27(19(29)23-9)11-6-13(20)16(14(21)7-11)31-15-8-12(18(28)25-24-15)10-2-4-30-5-3-10;1-7-14(20)24-25(16(27)21-7)8-4-10(18)13(11(19)5-8)29-12-6-9(17(2,3)28)15(26)23-22-12;1-7(2)10-6-13(22-23-16(10)26)28-14-11(18)4-9(5-12(14)19)25-17(27)21-8(3)15(20)24-25/h3-5,8,10H,2,6-7H2,1H3,(H2,25,29)(H,26,32)(H,28,31);3-5,8,10,25H,2,6-7H2,1H3,(H2,26,29)(H2,27,31)(H,28,32);6-8,10H,1-5H2,(H2,22,26)(H,23,29)(H,25,28);4-6,28H,1H2,2-3H3,(H2,20,24)(H,21,27)(H,23,26);4-6H,1,3H2,2H3,(H2,20,24)(H,21,27)(H,23,26)/b;12-5-,25-15+;;;/t;8-;;;/m.0.../s1
• InChIKey: ZRYJLGZBOCSZQI-RNLWLSRNSA-N
• XLogP: 16.80
• TPSA: 679.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 23
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2326.43
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?

The IUPAC name of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate (CID 162203975) is 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate.

What is the SMILES notation for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?

The canonical SMILES for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(=C)C)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)(C)O)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C(C)C4CC(F)(F)C4)c(=O)[nH]n3)c(Cl)c2)N=C1N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cc(C4CCOCC4)c(=O)[nH]n3)c(Cl)c2)N=C1N.[H]/N=C(\C=C(/C(N)=O)[C@@H](C)C1CC(F)(F)C1)Oc1c(Cl)cc(N2N=C(N)C(=C)NC2=O)cc1Cl.

What is the InChIKey of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?

The InChIKey is ZRYJLGZBOCSZQI-RNLWLSRNSA-N. The full InChI is InChI=1S/C20H18Cl2F2N6O3.C20H20Cl2F2N6O3.C19H18Cl2N6O4.C17H16Cl2N6O4.C17H14Cl2N6O3/c1-8(10-6-20(23,24)7-10)12-5-15(27-28-18(12)31)33-16-13(21)3-11(4-14(16)22)30-19(32)26-9(2)17(25)29-30;1-8(10-6-20(23,24)7-10)12(18(27)31)5-15(25)33-16-13(21)3-11(4-14(16)22)30-19(32)28-9(2)17(26)29-30;1-9-17(22)26-27(19(29)23-9)11-6-13(20)16(14(21)7-11)31-15-8-12(18(28)25-24-15)10-2-4-30-5-3-10;1-7-14(20)24-25(16(27)21-7)8-4-10(18)13(11(19)5-8)29-12-6-9(17(2,3)28)15(26)23-22-12;1-7(2)10-6-13(22-23-16(10)26)28-14-11(18)4-9(5-12(14)19)25-17(27)21-8(3)15(20)24-25/h3-5,8,10H,2,6-7H2,1H3,(H2,25,29)(H,26,32)(H,28,31);3-5,8,10,25H,2,6-7H2,1H3,(H2,26,29)(H2,27,31)(H,28,32);6-8,10H,1-5H2,(H2,22,26)(H,23,29)(H,25,28);4-6,28H,1H2,2-3H3,(H2,20,24)(H,21,27)(H,23,26);4-6H,1,3H2,2H3,(H2,20,24)(H,21,27)(H,23,26)/b;12-5-,25-15+;;;/t;8-;;;/m.0.../s1.

What are the key properties of 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate?

6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate has a molecular weight of 2326.43 g/mol, XLogP of 16.80, 23 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3,5-dichloro-4-[[5-[1-(3,3-difluorocyclobutyl)ethyl]-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(2-hydroxypropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[[5-(oxan-4-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;6-amino-2-[3,5-dichloro-4-[(6-oxo-5-prop-1-en-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-5-methylidene-1,2,4-triazin-3-one;[4-(6-amino-5-methylidene-3-oxo-1,2,4-triazin-2-yl)-2,6-dichlorophenyl] (Z,4S)-3-carbamoyl-4-(3,3-difluorocyclobutyl)pent-2-enimidate is sourced from PubChem (CID 162203975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).