sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate

C44H43Cl2F2N10NaO13 — CID 172947393

IUPACsodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate
SMILESCC(=O)O.CC(=O)[O-].CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(F)c(Oc2cnc(OC)c(C(C)C)c2)c(Cl)c1.COc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.[Na+]
InChIInChI=1S/C21H21ClFN5O5.C19H15ClFN5O4.2C2H4O2.Na/c1-5-32-21(30)26-19(29)17(9-24)28-27-12-6-15(22)18(16(23)7-12)33-13-8-14(11(2)3)20(31-4)25-10-13;1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26;2*1-2(3)4;/h6-8,10-11,27H,5H2,1-4H3,(H,26,29,30);4-6,8-9H,1-3H3,(H,24,27,28);2*1H3,(H,3,4);/q;;;;+1/p-1/b28-17-;;;;
InChIKeyKPRBREJXXKEDQG-GWXVHPRASA-M
MW1051.78 g/mol
LogP3.12
Rot. Bonds13

About sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate

sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate (PubChem CID 172947393) has the molecular formula C44H43Cl2F2N10NaO13 and a molecular weight of 1051.78 g/mol. Its IUPAC name is sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate.

Molecular Properties

Compound Namesodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate
PubChem CID172947393
Molecular FormulaC44H43Cl2F2N10NaO13
Molecular Weight1051.78 g/mol
Exact Mass1050.23
IUPAC Namesodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate
SMILESCC(=O)O.CC(=O)[O-].CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(F)c(Oc2cnc(OC)c(C(C)C)c2)c(Cl)c1.COc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.[Na+]
InChIInChI=1S/C21H21ClFN5O5.C19H15ClFN5O4.2C2H4O2.Na/c1-5-32-21(30)26-19(29)17(9-24)28-27-12-6-15(22)18(16(23)7-12)33-13-8-14(11(2)3)20(31-4)25-10-13;1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26;2*1-2(3)4;/h6-8,10-11,27H,5H2,1-4H3,(H,26,29,30);4-6,8-9H,1-3H3,(H,24,27,28);2*1H3,(H,3,4);/q;;;;+1/p-1/b28-17-;;;;
InChIKeyKPRBREJXXKEDQG-GWXVHPRASA-M
XLogP3.12
TPSA335.25 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.78
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate?
The IUPAC name of sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate (CID 172947393) is sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate.
What is the SMILES notation for sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate?
The canonical SMILES for sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate is CC(=O)O.CC(=O)[O-].CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(F)c(Oc2cnc(OC)c(C(C)C)c2)c(Cl)c1.COc1ncc(Oc2c(F)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)cc1C(C)C.[Na+].
What is the InChIKey of sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate?
The InChIKey is KPRBREJXXKEDQG-GWXVHPRASA-M. The full InChI is InChI=1S/C21H21ClFN5O5.C19H15ClFN5O4.2C2H4O2.Na/c1-5-32-21(30)26-19(29)17(9-24)28-27-12-6-15(22)18(16(23)7-12)33-13-8-14(11(2)3)20(31-4)25-10-13;1-9(2)12-6-11(8-23-18(12)29-3)30-16-13(20)4-10(5-14(16)21)26-19(28)24-17(27)15(7-22)25-26;2*1-2(3)4;/h6-8,10-11,27H,5H2,1-4H3,(H,26,29,30);4-6,8-9H,1-3H3,(H,24,27,28);2*1H3,(H,3,4);/q;;;;+1/p-1/b28-17-;;;;.
What are the key properties of sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate?
sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate has a molecular weight of 1051.78 g/mol, XLogP of 3.12, 13 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate;acetate is sourced from PubChem (CID 172947393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).