1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile

C25H23FN2O4 — CID 19117825

IUPAC1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C25H23FN2O4/c1-15(2)18-6-10-20(11-7-18)32-14-22(29)23-16(3)21(12-27)24(30)28(25(23)31)13-17-4-8-19(26)9-5-17/h4-11,15,31H,13-14H2,1-3H3
InChIKeyDSDYTCKLFMDCLI-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.31
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile

1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (PubChem CID 19117825) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
PubChem CID19117825
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
SMILESCc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N
InChIInChI=1S/C25H23FN2O4/c1-15(2)18-6-10-20(11-7-18)32-14-22(29)23-16(3)21(12-27)24(30)28(25(23)31)13-17-4-8-19(26)9-5-17/h4-11,15,31H,13-14H2,1-3H3
InChIKeyDSDYTCKLFMDCLI-UHFFFAOYSA-N
XLogP4.31
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile (CID 19117825) is 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is Cc1c(C(=O)COc2ccc(C(C)C)cc2)c(O)n(Cc2ccc(F)cc2)c(=O)c1C#N.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
The InChIKey is DSDYTCKLFMDCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-15(2)18-6-10-20(11-7-18)32-14-22(29)23-16(3)21(12-27)24(30)28(25(23)31)13-17-4-8-19(26)9-5-17/h4-11,15,31H,13-14H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile?
1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile has a molecular weight of 434.47 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile is sourced from PubChem (CID 19117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).