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

C27H17ClFN7O — CID 154604418

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C27H17ClFN7O/c28-21-12-17(11-16-3-2-10-32-22(16)21)24-23(15-6-8-18(29)9-7-15)36-26(31)25(35-24)27(37)33-14-20-5-1-4-19(13-30)34-20/h1-12H,14H2,(H2,31,36)(H,33,37)
InChIKeyFXOKMUPSDQKIJT-UHFFFAOYSA-N
MW509.93 g/mol
LogP4.93
Rot. Bonds5

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

3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (PubChem CID 154604418) has the molecular formula C27H17ClFN7O and a molecular weight of 509.93 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
PubChem CID154604418
Molecular FormulaC27H17ClFN7O
Molecular Weight509.93 g/mol
Exact Mass509.12
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide
SMILESN#Cc1cccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C27H17ClFN7O/c28-21-12-17(11-16-3-2-10-32-22(16)21)24-23(15-6-8-18(29)9-7-15)36-26(31)25(35-24)27(37)33-14-20-5-1-4-19(13-30)34-20/h1-12H,14H2,(H2,31,36)(H,33,37)
InChIKeyFXOKMUPSDQKIJT-UHFFFAOYSA-N
XLogP4.93
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.93
LogP ≤ 54.93
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-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide (CID 154604418) is 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is N#Cc1cccc(CNC(=O)c2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
The InChIKey is FXOKMUPSDQKIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFN7O/c28-21-12-17(11-16-3-2-10-32-22(16)21)24-23(15-6-8-18(29)9-7-15)36-26(31)25(35-24)27(37)33-14-20-5-1-4-19(13-30)34-20/h1-12H,14H2,(H2,31,36)(H,33,37).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-N-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide has a molecular weight of 509.93 g/mol, XLogP of 4.93, 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-[(6-cyano-2-pyridinyl)methyl]-5-(4-fluorophenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 154604418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).