5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile

C40H28F2N4O4 — CID 50908628

IUPAC5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(-c2ccc(F)cc2)c(-c2ccccc2OCCOc2ccccc2-c2cc(-c3ccc(F)cc3)nc(OC)c2C#N)cc1C#N
InChIInChI=1S/C40H28F2N4O4/c1-47-39-27(23-43)21-33(38(46-39)26-13-17-29(42)18-14-26)31-8-4-6-10-37(31)50-20-19-49-36-9-5-3-7-30(36)32-22-35(25-11-15-28(41)16-12-25)45-40(48-2)34(32)24-44/h3-18,21-22H,19-20H2,1-2H3
InChIKeyHXSJNDLTQWIBFF-UHFFFAOYSA-N
MW666.68 g/mol
LogP8.64
Rot. Bonds11

About 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile

5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile (PubChem CID 50908628) has the molecular formula C40H28F2N4O4 and a molecular weight of 666.68 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile
PubChem CID50908628
Molecular FormulaC40H28F2N4O4
Molecular Weight666.68 g/mol
Exact Mass666.21
IUPAC Name5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile
SMILESCOc1nc(-c2ccc(F)cc2)c(-c2ccccc2OCCOc2ccccc2-c2cc(-c3ccc(F)cc3)nc(OC)c2C#N)cc1C#N
InChIInChI=1S/C40H28F2N4O4/c1-47-39-27(23-43)21-33(38(46-39)26-13-17-29(42)18-14-26)31-8-4-6-10-37(31)50-20-19-49-36-9-5-3-7-30(36)32-22-35(25-11-15-28(41)16-12-25)45-40(48-2)34(32)24-44/h3-18,21-22H,19-20H2,1-2H3
InChIKeyHXSJNDLTQWIBFF-UHFFFAOYSA-N
XLogP8.64
TPSA110.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-2-methoxy-6-(3-methoxy-2-pyridinyl)pyridine-3-carbonitrile
CID 154644718
6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile
CID 71379576
2-methoxy-4-naphthalen-1-yl-6-phenylpyridine-3-carbonitrile
CID 14066095
ethane;6-(4-fluorophenyl)-2-methoxy-5-(4-methylsulfonylphenyl)pyridine-3-carbonitrile
CID 143049750
4-(2-hydroxyphenyl)-2-methoxy-6-phenylpyridine-3-carbonitrile
CID 135692578
2-amino-4-(2-ethoxyphenyl)-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 3371240
4-[2-(4-fluorophenyl)-8-methylimidazo[1,2-a]pyridin-3-yl]-2-methoxy-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 71563221
6-(2-fluorophenyl)-2-methoxy-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 165017250
2-amino-6-(4-hydroxyphenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 856314
2-amino-4-(2-methoxyphenyl)-6-(4-phenylphenyl)pyridine-3-carbonitrile
CID 5231002
2-amino-6-(3-fluorophenyl)-4-(2-methoxyphenyl)pyridine-3-carbonitrile
CID 5118237
2-amino-4-(2-fluorophenyl)-6-(4-fluorophenyl)pyridine-3-carbonitrile
CID 3355373

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile (CID 50908628) is 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile is COc1nc(-c2ccc(F)cc2)c(-c2ccccc2OCCOc2ccccc2-c2cc(-c3ccc(F)cc3)nc(OC)c2C#N)cc1C#N.
What is the InChIKey of 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile?
The InChIKey is HXSJNDLTQWIBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F2N4O4/c1-47-39-27(23-43)21-33(38(46-39)26-13-17-29(42)18-14-26)31-8-4-6-10-37(31)50-20-19-49-36-9-5-3-7-30(36)32-22-35(25-11-15-28(41)16-12-25)45-40(48-2)34(32)24-44/h3-18,21-22H,19-20H2,1-2H3.
What are the key properties of 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile?
5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile has a molecular weight of 666.68 g/mol, XLogP of 8.64, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[2-[3-cyano-6-(4-fluorophenyl)-2-methoxy-4-pyridinyl]phenoxy]ethoxy]phenyl]-6-(4-fluorophenyl)-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 50908628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).