2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

C26H28FN5O2 — CID 118610180

IUPAC2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCO)c2=O)CC1
InChIInChI=1S/C26H28FN5O2/c1-17-3-5-18(6-4-17)24-23(19-7-8-20(16-28)22(27)15-19)30-25(26(34)32(24)13-14-33)31-11-9-21(29-2)10-12-31/h3-8,15,21,29,33H,9-14H2,1-2H3
InChIKeyAZBWVQOOBQSMEF-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.08
Rot. Bonds6

About 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile

2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (PubChem CID 118610180) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
PubChem CID118610180
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile
SMILESCNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCO)c2=O)CC1
InChIInChI=1S/C26H28FN5O2/c1-17-3-5-18(6-4-17)24-23(19-7-8-20(16-28)22(27)15-19)30-25(26(34)32(24)13-14-33)31-11-9-21(29-2)10-12-31/h3-8,15,21,29,33H,9-14H2,1-2H3
InChIKeyAZBWVQOOBQSMEF-UHFFFAOYSA-N
XLogP3.08
TPSA94.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile (CID 118610180) is 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is CNC1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc(C)cc3)n(CCO)c2=O)CC1.
What is the InChIKey of 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
The InChIKey is AZBWVQOOBQSMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-17-3-5-18(6-4-17)24-23(19-7-8-20(16-28)22(27)15-19)30-25(26(34)32(24)13-14-33)31-11-9-21(29-2)10-12-31/h3-8,15,21,29,33H,9-14H2,1-2H3.
What are the key properties of 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile?
2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-(2-hydroxyethyl)-6-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)-5-oxopyrazin-2-yl]benzonitrile is sourced from PubChem (CID 118610180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).