3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile

C24H19FN4O3 — CID 118133462

IUPAC3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile
SMILESCCC(Oc1ccc(-c2ccc(C#N)cc2F)cc1)C(=O)N1CC(=O)Nc2cccnc21
InChIInChI=1S/C24H19FN4O3/c1-2-21(24(31)29-14-22(30)28-20-4-3-11-27-23(20)29)32-17-8-6-16(7-9-17)18-10-5-15(13-26)12-19(18)25/h3-12,21H,2,14H2,1H3,(H,28,30)
InChIKeyWTQCPRDDHFMPAG-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.90
Rot. Bonds5

About 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile

3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile (PubChem CID 118133462) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile
PubChem CID118133462
Molecular FormulaC24H19FN4O3
Molecular Weight430.44 g/mol
Exact Mass430.14
IUPAC Name3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile
SMILESCCC(Oc1ccc(-c2ccc(C#N)cc2F)cc1)C(=O)N1CC(=O)Nc2cccnc21
InChIInChI=1S/C24H19FN4O3/c1-2-21(24(31)29-14-22(30)28-20-4-3-11-27-23(20)29)32-17-8-6-16(7-9-17)18-10-5-15(13-26)12-19(18)25/h3-12,21H,2,14H2,1H3,(H,28,30)
InChIKeyWTQCPRDDHFMPAG-UHFFFAOYSA-N
XLogP3.90
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile (CID 118133462) is 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile is CCC(Oc1ccc(-c2ccc(C#N)cc2F)cc1)C(=O)N1CC(=O)Nc2cccnc21.
What is the InChIKey of 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile?
The InChIKey is WTQCPRDDHFMPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-2-21(24(31)29-14-22(30)28-20-4-3-11-27-23(20)29)32-17-8-6-16(7-9-17)18-10-5-15(13-26)12-19(18)25/h3-12,21H,2,14H2,1H3,(H,28,30).
What are the key properties of 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile?
3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile has a molecular weight of 430.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-[1-oxo-1-(2-oxo-1,3-dihydropyrido[2,3-b]pyrazin-4-yl)butan-2-yl]oxyphenyl]benzonitrile is sourced from PubChem (CID 118133462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).