4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

C20H22FN5O — CID 118610144

IUPAC4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)10-22)18-12-26(11-13-1-2-13)20(27)19(24-18)25-7-5-16(23)6-8-25/h3-4,9,12-13,16H,1-2,5-8,11,23H2
InChIKeyHSGPRGZMAZCYMA-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.26
Rot. Bonds4

About 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile

4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (PubChem CID 118610144) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
PubChem CID118610144
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cn(CC3CC3)c(=O)c(N3CCC(N)CC3)n2)cc1F
InChIInChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)10-22)18-12-26(11-13-1-2-13)20(27)19(24-18)25-7-5-16(23)6-8-25/h3-4,9,12-13,16H,1-2,5-8,11,23H2
InChIKeyHSGPRGZMAZCYMA-UHFFFAOYSA-N
XLogP2.26
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.26
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)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile (CID 118610144) is 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cn(CC3CC3)c(=O)c(N3CCC(N)CC3)n2)cc1F.
What is the InChIKey of 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
The InChIKey is HSGPRGZMAZCYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O/c21-17-9-14(3-4-15(17)10-22)18-12-26(11-13-1-2-13)20(27)19(24-18)25-7-5-16(23)6-8-25/h3-4,9,12-13,16H,1-2,5-8,11,23H2.
What are the key properties of 4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile?
4-[6-(4-aminopiperidin-1-yl)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.26, 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)-4-(cyclopropylmethyl)-5-oxopyrazin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118610144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).