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

C26H28FN5O2 — CID 118610168

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCCO)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)11-2-14-33)31-12-9-21(29)10-13-31/h3-8,15,21,33H,2,9-14,29H2,1H3
InChIKeyYDOYSVOUCVUHTF-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.21
Rot. Bonds6

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

4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610168) 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-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610168
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCCO)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)11-2-14-33)31-12-9-21(29)10-13-31/h3-8,15,21,33H,2,9-14,29H2,1H3
InChIKeyYDOYSVOUCVUHTF-UHFFFAOYSA-N
XLogP3.21
TPSA108.17 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 ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610168) is 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is Cc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCCO)cc1.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is YDOYSVOUCVUHTF-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)11-2-14-33)31-12-9-21(29)10-13-31/h3-8,15,21,33H,2,9-14,29H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 461.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminopiperidin-1-yl)-4-(3-hydroxypropyl)-3-(4-methylphenyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).