3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide

C26H27FN6O3 — CID 118610152

IUPAC3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCC(N)=O)cc1
InChIInChI=1S/C26H27FN6O3/c1-36-20-6-4-16(5-7-20)24-23(17-2-3-18(15-28)21(27)14-17)31-25(32-11-8-19(29)9-12-32)26(35)33(24)13-10-22(30)34/h2-7,14,19H,8-13,29H2,1H3,(H2,30,34)
InChIKeyRWNLXJGUOIZRKS-UHFFFAOYSA-N
MW490.54 g/mol
LogP2.40
Rot. Bonds7

About 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide

3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide (PubChem CID 118610152) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide
PubChem CID118610152
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide
SMILESCOc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCC(N)=O)cc1
InChIInChI=1S/C26H27FN6O3/c1-36-20-6-4-16(5-7-20)24-23(17-2-3-18(15-28)21(27)14-17)31-25(32-11-8-19(29)9-12-32)26(35)33(24)13-10-22(30)34/h2-7,14,19H,8-13,29H2,1H3,(H2,30,34)
InChIKeyRWNLXJGUOIZRKS-UHFFFAOYSA-N
XLogP2.40
TPSA140.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide?
The IUPAC name of 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide (CID 118610152) is 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide.
What is the SMILES notation for 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide?
The canonical SMILES for 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide is COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)c(=O)n2CCC(N)=O)cc1.
What is the InChIKey of 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide?
The InChIKey is RWNLXJGUOIZRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-36-20-6-4-16(5-7-20)24-23(17-2-3-18(15-28)21(27)14-17)31-25(32-11-8-19(29)9-12-32)26(35)33(24)13-10-22(30)34/h2-7,14,19H,8-13,29H2,1H3,(H2,30,34).
What are the key properties of 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide?
3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide has a molecular weight of 490.54 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-aminopiperidin-1-yl)-3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)-6-oxopyrazin-1-yl]propanamide is sourced from PubChem (CID 118610152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).