2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile

C21H13FN4 — CID 165020634

IUPAC2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2F)n1
InChIInChI=1S/C21H13FN4/c1-13-12-25-20(15-7-8-18-14(10-15)5-3-9-24-18)21(26-13)17-6-2-4-16(11-23)19(17)22/h2-10,12H,1H3
InChIKeyMGBUPCIVPWRRRG-UHFFFAOYSA-N
MW340.36 g/mol
LogP4.68
Rot. Bonds2

About 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile

2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile (PubChem CID 165020634) has the molecular formula C21H13FN4 and a molecular weight of 340.36 g/mol. Its IUPAC name is 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile
PubChem CID165020634
Molecular FormulaC21H13FN4
Molecular Weight340.36 g/mol
Exact Mass340.11
IUPAC Name2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile
SMILESCc1cnc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2F)n1
InChIInChI=1S/C21H13FN4/c1-13-12-25-20(15-7-8-18-14(10-15)5-3-9-24-18)21(26-13)17-6-2-4-16(11-23)19(17)22/h2-10,12H,1H3
InChIKeyMGBUPCIVPWRRRG-UHFFFAOYSA-N
XLogP4.68
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile?
The IUPAC name of 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile (CID 165020634) is 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile?
The canonical SMILES for 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile is Cc1cnc(-c2ccc3ncccc3c2)c(-c2cccc(C#N)c2F)n1.
What is the InChIKey of 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile?
The InChIKey is MGBUPCIVPWRRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN4/c1-13-12-25-20(15-7-8-18-14(10-15)5-3-9-24-18)21(26-13)17-6-2-4-16(11-23)19(17)22/h2-10,12H,1H3.
What are the key properties of 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile?
2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile has a molecular weight of 340.36 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(6-methyl-3-quinolin-6-ylpyrazin-2-yl)benzonitrile is sourced from PubChem (CID 165020634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).