3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide

C27H20ClFN6O — CID 154996391

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1
InChIInChI=1S/C27H20ClFN6O/c1-15(21-6-2-3-11-31-21)33-27(36)25-26(30)35-23(16-7-9-19(29)10-8-16)24(34-25)18-13-17-5-4-12-32-22(17)20(28)14-18/h2-15H,1H3,(H2,30,35)(H,33,36)
InChIKeyCRELPSZWBYBBLZ-UHFFFAOYSA-N
MW498.95 g/mol
LogP5.62
Rot. Bonds5

About 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide (PubChem CID 154996391) has the molecular formula C27H20ClFN6O and a molecular weight of 498.95 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide
PubChem CID154996391
Molecular FormulaC27H20ClFN6O
Molecular Weight498.95 g/mol
Exact Mass498.14
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide
SMILESCC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1
InChIInChI=1S/C27H20ClFN6O/c1-15(21-6-2-3-11-31-21)33-27(36)25-26(30)35-23(16-7-9-19(29)10-8-16)24(34-25)18-13-17-5-4-12-32-22(17)20(28)14-18/h2-15H,1H3,(H2,30,35)(H,33,36)
InChIKeyCRELPSZWBYBBLZ-UHFFFAOYSA-N
XLogP5.62
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.95
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide (CID 154996391) is 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide is CC(NC(=O)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccc(F)cc2)nc1N)c1ccccn1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide?
The InChIKey is CRELPSZWBYBBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN6O/c1-15(21-6-2-3-11-31-21)33-27(36)25-26(30)35-23(16-7-9-19(29)10-8-16)24(34-25)18-13-17-5-4-12-32-22(17)20(28)14-18/h2-15H,1H3,(H2,30,35)(H,33,36).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide has a molecular weight of 498.95 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-(1-pyridin-2-ylethyl)pyrazine-2-carboxamide is sourced from PubChem (CID 154996391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).