5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile

C26H17F2N5O3 — CID 10206356

IUPAC5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
InChIInChI=1S/C26H17F2N5O3/c1-33-15-31-13-21(33)25(17-4-2-16(11-29)3-5-17)34-14-19-6-8-20(12-30)32-24(19)18-7-9-22-23(10-18)36-26(27,28)35-22/h2-10,13,15,25H,14H2,1H3
InChIKeyZIBOWPSGINTRQG-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.85
Rot. Bonds6

About 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile

5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile (PubChem CID 10206356) has the molecular formula C26H17F2N5O3 and a molecular weight of 485.45 g/mol. Its IUPAC name is 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile
PubChem CID10206356
Molecular FormulaC26H17F2N5O3
Molecular Weight485.45 g/mol
Exact Mass485.13
IUPAC Name5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile
SMILESCn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1
InChIInChI=1S/C26H17F2N5O3/c1-33-15-31-13-21(33)25(17-4-2-16(11-29)3-5-17)34-14-19-6-8-20(12-30)32-24(19)18-7-9-22-23(10-18)36-26(27,28)35-22/h2-10,13,15,25H,14H2,1H3
InChIKeyZIBOWPSGINTRQG-UHFFFAOYSA-N
XLogP4.85
TPSA105.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile (CID 10206356) is 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile is Cn1cncc1C(OCc1ccc(C#N)nc1-c1ccc2c(c1)OC(F)(F)O2)c1ccc(C#N)cc1.
What is the InChIKey of 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile?
The InChIKey is ZIBOWPSGINTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F2N5O3/c1-33-15-31-13-21(33)25(17-4-2-16(11-29)3-5-17)34-14-19-6-8-20(12-30)32-24(19)18-7-9-22-23(10-18)36-26(27,28)35-22/h2-10,13,15,25H,14H2,1H3.
What are the key properties of 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile?
5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile has a molecular weight of 485.45 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-6-(2,2-difluoro-1,3-benzodioxol-5-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 10206356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).