6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile

C27H20F3N5O3 — CID 10279599

IUPAC6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIInChI=1S/C27H20F3N5O3/c1-34-16-33-14-23(34)25(18-8-6-17(12-31)7-9-18)37-15-24-22(11-20(13-32)26(36)35(24)2)19-4-3-5-21(10-19)38-27(28,29)30/h3-11,14,16,25H,15H2,1-2H3
InChIKeyFSSFYFUDWJPZMF-UHFFFAOYSA-N
MW519.48 g/mol
LogP4.73
Rot. Bonds7

About 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile

6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile (PubChem CID 10279599) has the molecular formula C27H20F3N5O3 and a molecular weight of 519.48 g/mol. Its IUPAC name is 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
PubChem CID10279599
Molecular FormulaC27H20F3N5O3
Molecular Weight519.48 g/mol
Exact Mass519.15
IUPAC Name6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile
SMILESCn1cncc1C(OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIInChI=1S/C27H20F3N5O3/c1-34-16-33-14-23(34)25(18-8-6-17(12-31)7-9-18)37-15-24-22(11-20(13-32)26(36)35(24)2)19-4-3-5-21(10-19)38-27(28,29)30/h3-11,14,16,25H,15H2,1-2H3
InChIKeyFSSFYFUDWJPZMF-UHFFFAOYSA-N
XLogP4.73
TPSA105.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-ethoxyphenyl)benzonitrile
CID 10195107
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 10238214
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-methoxyphenyl)benzonitrile
CID 11247532
4-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11305084
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 11431774
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 9869309
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-difluoro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10116169
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-dichloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10185561
6-[(3-Chloro-4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3-chloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10278841
4-{[(S)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)benzonitrile
CID 11327980
4-({[4-formyl-2-(3-methoxyphenyl)phenyl]methoxy}(1-methyl-1H-imidazol-5-yl)methyl)benzonitrile
CID 11339578
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(4-ethoxyphenyl)benzonitrile
CID 11362876

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile (CID 10279599) is 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile is Cn1cncc1C(OCc1c(-c2cccc(OC(F)(F)F)c2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1.
What is the InChIKey of 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?
The InChIKey is FSSFYFUDWJPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O3/c1-34-16-33-14-23(34)25(18-8-6-17(12-31)7-9-18)37-15-24-22(11-20(13-32)26(36)35(24)2)19-4-3-5-21(10-19)38-27(28,29)30/h3-11,14,16,25H,15H2,1-2H3.
What are the key properties of 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile?
6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile has a molecular weight of 519.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-1-methyl-2-oxo-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 10279599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).