N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide

C21H16FN5O4S — CID 157066808

IUPACN-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1
InChIInChI=1S/C21H16FN5O4S/c1-12(28)27-32(30,31)16-6-2-13(3-7-16)8-19(29)20-21(24)25-11-18(26-20)17-9-15(22)5-4-14(17)10-23/h2-7,9,11H,8H2,1H3,(H2,24,25)(H,27,28)
InChIKeyABYVKJFCHXAVFM-UHFFFAOYSA-N
MW453.46 g/mol
LogP1.99
Rot. Bonds6

About N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide

N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (PubChem CID 157066808) has the molecular formula C21H16FN5O4S and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
PubChem CID157066808
Molecular FormulaC21H16FN5O4S
Molecular Weight453.46 g/mol
Exact Mass453.09
IUPAC NameN-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide
SMILESCC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1
InChIInChI=1S/C21H16FN5O4S/c1-12(28)27-32(30,31)16-6-2-13(3-7-16)8-19(29)20-21(24)25-11-18(26-20)17-9-15(22)5-4-14(17)10-23/h2-7,9,11H,8H2,1H3,(H2,24,25)(H,27,28)
InChIKeyABYVKJFCHXAVFM-UHFFFAOYSA-N
XLogP1.99
TPSA155.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The IUPAC name of N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide (CID 157066808) is N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1ccc(CC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1.
What is the InChIKey of N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
The InChIKey is ABYVKJFCHXAVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O4S/c1-12(28)27-32(30,31)16-6-2-13(3-7-16)8-19(29)20-21(24)25-11-18(26-20)17-9-15(22)5-4-14(17)10-23/h2-7,9,11H,8H2,1H3,(H2,24,25)(H,27,28).
What are the key properties of N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide?
N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide has a molecular weight of 453.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-amino-6-(2-cyano-5-fluorophenyl)pyrazin-2-yl]-2-oxoethyl]phenyl]sulfonylacetamide is sourced from PubChem (CID 157066808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).