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

C26H26FN5O — CID 118610162

IUPAC4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCn1c(-c2ccc(C3CC3)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C26H26FN5O/c1-31-24(18-6-4-17(5-7-18)16-2-3-16)23(19-8-9-20(15-28)22(27)14-19)30-25(26(31)33)32-12-10-21(29)11-13-32/h4-9,14,16,21H,2-3,10-13,29H2,1H3
InChIKeyRWFYTOFCBAGOBU-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.93
Rot. Bonds4

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

4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610162) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610162
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESCn1c(-c2ccc(C3CC3)cc2)c(-c2ccc(C#N)c(F)c2)nc(N2CCC(N)CC2)c1=O
InChIInChI=1S/C26H26FN5O/c1-31-24(18-6-4-17(5-7-18)16-2-3-16)23(19-8-9-20(15-28)22(27)14-19)30-25(26(31)33)32-12-10-21(29)11-13-32/h4-9,14,16,21H,2-3,10-13,29H2,1H3
InChIKeyRWFYTOFCBAGOBU-UHFFFAOYSA-N
XLogP3.93
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.93
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)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610162) is 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is Cn1c(-c2ccc(C3CC3)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)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is RWFYTOFCBAGOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-31-24(18-6-4-17(5-7-18)16-2-3-16)23(19-8-9-20(15-28)22(27)14-19)30-25(26(31)33)32-12-10-21(29)11-13-32/h4-9,14,16,21H,2-3,10-13,29H2,1H3.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 443.53 g/mol, XLogP of 3.93, 4 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)-3-(4-cyclopropylphenyl)-4-methyl-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).