2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile

C20H10F2IN3O — CID 176754512

IUPAC2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2nc(I)cc(C#N)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C20H10F2IN3O/c1-25-16-5-3-12(8-14(16)21)20-19(13(10-24)9-18(23)26-20)11-4-6-17(27-2)15(22)7-11/h3-9H,2H3
InChIKeyQTRFXLZHAFPPJE-UHFFFAOYSA-N
MW473.22 g/mol
LogP5.73
Rot. Bonds3

About 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile

2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile (PubChem CID 176754512) has the molecular formula C20H10F2IN3O and a molecular weight of 473.22 g/mol. Its IUPAC name is 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
PubChem CID176754512
Molecular FormulaC20H10F2IN3O
Molecular Weight473.22 g/mol
Exact Mass472.98
IUPAC Name2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2nc(I)cc(C#N)c2-c2ccc(OC)c(F)c2)cc1F
InChIInChI=1S/C20H10F2IN3O/c1-25-16-5-3-12(8-14(16)21)20-19(13(10-24)9-18(23)26-20)11-4-6-17(27-2)15(22)7-11/h3-9H,2H3
InChIKeyQTRFXLZHAFPPJE-UHFFFAOYSA-N
XLogP5.73
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.22
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103076
2-(4-cyano-3-fluorophenyl)-6-iodo-3-(1-methylindazol-5-yl)pyridine-4-carbonitrile
CID 169103121
2-(4-cyano-3-fluorophenyl)-6-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 169103086
6-(azepan-4-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-fluoro-4-methoxyphenyl)pyridine-4-carbonitrile
CID 170120638
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(pyrrolidin-2-ylmethoxy)pyrimidin-4-one
CID 123319461
3-[7-(3-fluoro-4-isocyanophenyl)-8-(3-fluoro-4-methoxyphenyl)imidazo[1,2-c]pyrimidin-5-yl]-3-azabicyclo[3.1.1]heptan-6-amine
CID 171743869
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-(2-pyrrolidin-3-ylethyl)pyrimidin-4-one
CID 153041521
6-(3-fluoro-4-isocyanophenyl)-5-(3-fluoro-4-methoxyphenyl)-3-methyl-2-[methyl(pyrrolidin-2-ylmethyl)amino]pyrimidin-4-one
CID 123693096
6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)pyridine-4-carbonitrile
CID 171744070
4-(3,4-dimethoxyphenyl)-2-fluorobenzonitrile
CID 59689087
4-[2-(5-ethylcyclooctyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 123276951
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile?
The IUPAC name of 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile (CID 176754512) is 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile?
The canonical SMILES for 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile is [C-]#[N+]c1ccc(-c2nc(I)cc(C#N)c2-c2ccc(OC)c(F)c2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile?
The InChIKey is QTRFXLZHAFPPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F2IN3O/c1-25-16-5-3-12(8-14(16)21)20-19(13(10-24)9-18(23)26-20)11-4-6-17(27-2)15(22)7-11/h3-9H,2H3.
What are the key properties of 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile?
2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile has a molecular weight of 473.22 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-isocyanophenyl)-3-(3-fluoro-4-methoxyphenyl)-6-iodopyridine-4-carbonitrile is sourced from PubChem (CID 176754512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).