(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

C26H16ClFN4O2 — CID 137430555

IUPAC(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C26H16ClFN4O2/c27-20-14-17(13-16-7-4-12-30-21(16)20)23-22(15-5-2-1-3-6-15)32-25(29)24(31-23)26(33)34-19-10-8-18(28)9-11-19/h1-14H,(H2,29,32)
InChIKeyAFHKNXXPFRVKPK-UHFFFAOYSA-N
MW470.89 g/mol
LogP5.95
Rot. Bonds4

About (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate

(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (PubChem CID 137430555) has the molecular formula C26H16ClFN4O2 and a molecular weight of 470.89 g/mol. Its IUPAC name is (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
PubChem CID137430555
Molecular FormulaC26H16ClFN4O2
Molecular Weight470.89 g/mol
Exact Mass470.09
IUPAC Name(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)Oc1ccc(F)cc1
InChIInChI=1S/C26H16ClFN4O2/c27-20-14-17(13-16-7-4-12-30-21(16)20)23-22(15-5-2-1-3-6-15)32-25(29)24(31-23)26(33)34-19-10-8-18(28)9-11-19/h1-14H,(H2,29,32)
InChIKeyAFHKNXXPFRVKPK-UHFFFAOYSA-N
XLogP5.95
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate (CID 137430555) is (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
The InChIKey is AFHKNXXPFRVKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClFN4O2/c27-20-14-17(13-16-7-4-12-30-21(16)20)23-22(15-5-2-1-3-6-15)32-25(29)24(31-23)26(33)34-19-10-8-18(28)9-11-19/h1-14H,(H2,29,32).
What are the key properties of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate?
(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate has a molecular weight of 470.89 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazine-2-carboxylate is sourced from PubChem (CID 137430555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).