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

C26H28FN5O2 — CID 118610183

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCOCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
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(33)32(24)13-14-34-2)31-11-9-21(29)10-12-31/h3-8,15,21H,9-14,29H2,1-2H3
InChIKeyFOUUTLDUHBJREB-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.47
Rot. Bonds6

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

4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610183) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610183
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCOCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
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(33)32(24)13-14-34-2)31-11-9-21(29)10-12-31/h3-8,15,21H,9-14,29H2,1-2H3
InChIKeyFOUUTLDUHBJREB-UHFFFAOYSA-N
XLogP3.47
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610183) is 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is COCCn1c(-c2ccc(C)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is FOUUTLDUHBJREB-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(33)32(24)13-14-34-2)31-11-9-21(29)10-12-31/h3-8,15,21H,9-14,29H2,1-2H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-(2-methoxyethyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).