4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile

C24H24FN5O — CID 118610184

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3F)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C24H24FN5O/c1-15-3-6-17(7-4-15)22-21(19-8-5-16(14-26)13-20(19)25)28-23(24(31)29(22)2)30-11-9-18(27)10-12-30/h3-8,13,18H,9-12,27H2,1-2H3
InChIKeyIERXAPYUZDHLIF-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.36
Rot. Bonds3

About 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile (PubChem CID 118610184) has the molecular formula C24H24FN5O and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile
PubChem CID118610184
Molecular FormulaC24H24FN5O
Molecular Weight417.49 g/mol
Exact Mass417.20
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)cc3F)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIInChI=1S/C24H24FN5O/c1-15-3-6-17(7-4-15)22-21(19-8-5-16(14-26)13-20(19)25)28-23(24(31)29(22)2)30-11-9-18(27)10-12-30/h3-8,13,18H,9-12,27H2,1-2H3
InChIKeyIERXAPYUZDHLIF-UHFFFAOYSA-N
XLogP3.36
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile (CID 118610184) is 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)cc3F)nc(N3CCC(N)CC3)c(=O)n2C)cc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile?
The InChIKey is IERXAPYUZDHLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O/c1-15-3-6-17(7-4-15)22-21(19-8-5-16(14-26)13-20(19)25)28-23(24(31)29(22)2)30-11-9-18(27)10-12-30/h3-8,13,18H,9-12,27H2,1-2H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile has a molecular weight of 417.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-methyl-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 118610184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).