3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide

C41H26Cl2F2IN8O5- — CID 160823279

IUPAC3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1.[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1.[I-]
InChIInChI=1S/C21H14ClFN4O3.C20H12ClFN4O2.HI/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2;1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2;/h3-7,9,28H,8,11H2,1H3;3-7,9H,8H2,1H3,(H,26,27);1H/p-1
InChIKeyIRTZAVVKLTYDFQ-UHFFFAOYSA-M
MW946.52 g/mol
LogP5.78
Rot. Bonds9

About 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide

3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide (PubChem CID 160823279) has the molecular formula C41H26Cl2F2IN8O5- and a molecular weight of 946.52 g/mol. Its IUPAC name is 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide.

Molecular Properties

Compound Name3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
PubChem CID160823279
Molecular FormulaC41H26Cl2F2IN8O5-
Molecular Weight946.52 g/mol
Exact Mass945.04
IUPAC Name3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
SMILES[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1.[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1.[I-]
InChIInChI=1S/C21H14ClFN4O3.C20H12ClFN4O2.HI/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2;1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2;/h3-7,9,28H,8,11H2,1H3;3-7,9H,8H2,1H3,(H,26,27);1H/p-1
InChIKeyIRTZAVVKLTYDFQ-UHFFFAOYSA-M
XLogP5.78
TPSA175.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide with MolForge

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Related Compounds

3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[[4-chloro-3-(3-chloro-5-isocyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-1H-pyridazin-6-one
CID 58820039
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
CID 69410455
CID 69410455
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317
3-[2-fluoro-6-methyl-3-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile
CID 58847564
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate
CID 44571561
3-[2-fluoro-6-methyl-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18440004

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide?
The IUPAC name of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide (CID 160823279) is 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide.
What is the SMILES notation for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide?
The canonical SMILES for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide is [C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1.[C-]#[N+]c1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)n(CO)n3)c2F)c1.[I-].
What is the InChIKey of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide?
The InChIKey is IRTZAVVKLTYDFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H14ClFN4O3.C20H12ClFN4O2.HI/c1-12-5-16(26-27(11-28)21(12)29)8-14-3-4-18(22)20(19(14)23)30-17-7-13(10-24)6-15(9-17)25-2;1-11-5-15(25-26-20(11)27)8-13-3-4-17(21)19(18(13)22)28-16-7-12(10-23)6-14(9-16)24-2;/h3-7,9,28H,8,11H2,1H3;3-7,9H,8H2,1H3,(H,26,27);1H/p-1.
What are the key properties of 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide?
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide has a molecular weight of 946.52 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide is sourced from PubChem (CID 160823279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).