(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

C24H16ClFN6O2 — CID 137430960

IUPAC(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H16ClFN6O2/c1-32-10-8-18(31-32)21-20(14-11-13-3-2-9-28-19(13)17(25)12-14)29-22(23(27)30-21)24(33)34-16-6-4-15(26)5-7-16/h2-12H,1H3,(H2,27,30)
InChIKeyJKKNCGQUZACZLC-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.69
Rot. Bonds4

About (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate

(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (PubChem CID 137430960) has the molecular formula C24H16ClFN6O2 and a molecular weight of 474.88 g/mol. Its IUPAC name is (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
PubChem CID137430960
Molecular FormulaC24H16ClFN6O2
Molecular Weight474.88 g/mol
Exact Mass474.10
IUPAC Name(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
SMILESCn1ccc(-c2nc(N)c(C(=O)Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C24H16ClFN6O2/c1-32-10-8-18(31-32)21-20(14-11-13-3-2-9-28-19(13)17(25)12-14)29-22(23(27)30-21)24(33)34-16-6-4-15(26)5-7-16/h2-12H,1H3,(H2,27,30)
InChIKeyJKKNCGQUZACZLC-UHFFFAOYSA-N
XLogP4.69
TPSA108.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The IUPAC name of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate (CID 137430960) is (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is Cn1ccc(-c2nc(N)c(C(=O)Oc3ccc(F)cc3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
The InChIKey is JKKNCGQUZACZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O2/c1-32-10-8-18(31-32)21-20(14-11-13-3-2-9-28-19(13)17(25)12-14)29-22(23(27)30-21)24(33)34-16-6-4-15(26)5-7-16/h2-12H,1H3,(H2,27,30).
What are the key properties of (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate?
(4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate has a molecular weight of 474.88 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 137430960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).