4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

C26H28FN5O2 — CID 129130561

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCn1c(-c2ccc(COC)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C26H28FN5O2/c1-3-32-24(18-6-4-17(5-7-18)16-34-2)23(19-8-9-20(15-28)22(27)14-19)30-25(26(32)33)31-12-10-21(29)11-13-31/h4-9,14,21H,3,10-13,16,29H2,1-2H3
InChIKeyRLYKRIUIZAHGGP-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.68
Rot. Bonds6

About 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 129130561) 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-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID129130561
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCCn1c(-c2ccc(COC)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C26H28FN5O2/c1-3-32-24(18-6-4-17(5-7-18)16-34-2)23(19-8-9-20(15-28)22(27)14-19)30-25(26(32)33)31-12-10-21(29)11-13-31/h4-9,14,21H,3,10-13,16,29H2,1-2H3
InChIKeyRLYKRIUIZAHGGP-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
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-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 129130561) is 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is CCn1c(-c2ccc(COC)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-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is RLYKRIUIZAHGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-3-32-24(18-6-4-17(5-7-18)16-34-2)23(19-8-9-20(15-28)22(27)14-19)30-25(26(32)33)31-12-10-21(29)11-13-31/h4-9,14,21H,3,10-13,16,29H2,1-2H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.68, 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-ethyl-3-[4-(methoxymethyl)phenyl]-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 129130561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).