4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide

C57H39F10I3N6O6 — CID 158818043

IUPAC4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide
SMILESC.CC(=O)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.I.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C21H14F4N2O2.C20H10F4N2O2.C15H10F2N2O2.CH4.I2.HI/c1-20(28,17-8-4-14(22)10-18(17)23)21(24,25)19-9-7-16(12-27-19)29-15-5-2-13(11-26)3-6-15;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-10(20)15(16,17)14-7-6-13(9-19-14)21-12-4-2-11(8-18)3-5-12;;1-2;/h2-10,12,28H,1H3;1-9,11H;2-7,9H,1H3;1H4;;1H
InChIKeyJTKHEDSMKMNRHN-UHFFFAOYSA-N
MW1474.67 g/mol
LogP16.47
Rot. Bonds14

About 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide

4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide (PubChem CID 158818043) has the molecular formula C57H39F10I3N6O6 and a molecular weight of 1474.67 g/mol. Its IUPAC name is 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide.

Molecular Properties

Compound Name4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide
PubChem CID158818043
Molecular FormulaC57H39F10I3N6O6
Molecular Weight1474.67 g/mol
Exact Mass1473.99
IUPAC Name4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide
SMILESC.CC(=O)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.I.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1
InChIInChI=1S/C21H14F4N2O2.C20H10F4N2O2.C15H10F2N2O2.CH4.I2.HI/c1-20(28,17-8-4-14(22)10-18(17)23)21(24,25)19-9-7-16(12-27-19)29-15-5-2-13(11-26)3-6-15;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-10(20)15(16,17)14-7-6-13(9-19-14)21-12-4-2-11(8-18)3-5-12;;1-2;/h2-10,12,28H,1H3;1-9,11H;2-7,9H,1H3;1H4;;1H
InChIKeyJTKHEDSMKMNRHN-UHFFFAOYSA-N
XLogP16.47
TPSA192.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.67
LogP ≤ 516.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide with MolForge

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Related Compounds

4-[[6-[2-[6-[4-(2,4-Difluorobenzoyl)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile
CID 58073265
4-((6-(2-(2,4-Difluorophenyl)-1,1-difluoro-2-oxoethyl)pyridin-3-yl)oxy)benzonitrile
CID 90052125
N,N'-diamino-N-[3-[5-(4-cyanophenoxy)-2-pyridinyl]-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-2-oxo-2-phenylethanimidamide
CID 139538904
4-[[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;ethane
CID 144928327
1-(3-Fluoro-2-methylphenyl)-2-[5-(4-methyl-6-pyridin-3-yloxy-3-pyridinyl)-2-pyridinyl]ethanone
CID 146836377
4-[[6-[1,1-Difluoro-2-(2-fluoro-4-methylphenyl)-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile
CID 148511722
5-[[2-[2-(5-Fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile
CID 157085610
2-[5-(1,1-Difluoroethyl)-2-pyridinyl]-1-[6-methyl-4-[(6-methyl-3-pyridinyl)oxy]-2-pyridinyl]ethanone;2-(6-ethyl-2-pyridinyl)-1-(6-methyl-4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-(6-methyl-4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(5-methyl-2-pyridinyl)-1-[6-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-pyridinyl]ethanone
CID 157255302
5-[[2-[2-(4-Fluoro-2-pyridinyl)acetyl]-6-methyl-4-pyridinyl]oxy]pyridine-3-carbonitrile
CID 157265619
4-[[6-[2-(2,4-Difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157330326
4-[[6-(1,1-Difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;triiodide
CID 157716494
4-[[6-(1,1-Difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-2-ethoxy-1,1-difluoro-2-hydroxyethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine
CID 157815070

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide?
The IUPAC name of 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide (CID 158818043) is 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide.
What is the SMILES notation for 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide?
The canonical SMILES for 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide is C.CC(=O)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Oc2ccc(C#N)cc2)cn1.I.II.N#Cc1ccc(Oc2ccc(C(F)(F)C(=O)c3ccc(F)cc3F)nc2)cc1.
What is the InChIKey of 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide?
The InChIKey is JTKHEDSMKMNRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O2.C20H10F4N2O2.C15H10F2N2O2.CH4.I2.HI/c1-20(28,17-8-4-14(22)10-18(17)23)21(24,25)19-9-7-16(12-27-19)29-15-5-2-13(11-26)3-6-15;21-13-3-7-16(17(22)9-13)19(27)20(23,24)18-8-6-15(11-26-18)28-14-4-1-12(10-25)2-5-14;1-10(20)15(16,17)14-7-6-13(9-19-14)21-12-4-2-11(8-18)3-5-12;;1-2;/h2-10,12,28H,1H3;1-9,11H;2-7,9H,1H3;1H4;;1H.
What are the key properties of 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide?
4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide has a molecular weight of 1474.67 g/mol, XLogP of 16.47, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(1,1-difluoro-2-oxopropyl)-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxypropyl]-3-pyridinyl]oxy]benzonitrile;4-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-oxoethyl]-3-pyridinyl]oxy]benzonitrile;methane;molecular iodine;hydroiodide is sourced from PubChem (CID 158818043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).