3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide

C28H19ClFN7O — CID 154604462

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H19ClFN7O/c1-15(22-6-2-5-20(14-31)35-22)34-28(38)26-27(32)37-24(16-7-9-19(30)10-8-16)25(36-26)18-12-17-4-3-11-33-23(17)21(29)13-18/h2-13,15H,1H3,(H2,32,37)(H,34,38)
InChIKeyLKHWGFMGRLXTDD-UHFFFAOYSA-N
MW523.96 g/mol
LogP5.49
Rot. Bonds5

About 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 154604462) has the molecular formula C28H19ClFN7O and a molecular weight of 523.96 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
PubChem CID154604462
Molecular FormulaC28H19ClFN7O
Molecular Weight523.96 g/mol
Exact Mass523.13
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1cccc(C#N)n1
InChIInChI=1S/C28H19ClFN7O/c1-15(22-6-2-5-20(14-31)35-22)34-28(38)26-27(32)37-24(16-7-9-19(30)10-8-16)25(36-26)18-12-17-4-3-11-33-23(17)21(29)13-18/h2-13,15H,1H3,(H2,32,37)(H,34,38)
InChIKeyLKHWGFMGRLXTDD-UHFFFAOYSA-N
XLogP5.49
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (CID 154604462) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1cccc(C#N)n1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is LKHWGFMGRLXTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN7O/c1-15(22-6-2-5-20(14-31)35-22)34-28(38)26-27(32)37-24(16-7-9-19(30)10-8-16)25(36-26)18-12-17-4-3-11-33-23(17)21(29)13-18/h2-13,15H,1H3,(H2,32,37)(H,34,38).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 523.96 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-N-[1-(6-cyano-2-pyridinyl)ethyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 154604462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).