2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid

C19H18Cl2FN5O3 — CID 91259558

IUPAC2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)n2)cn1
InChIInChI=1S/C19H18Cl2FN5O3/c1-19(2,18(28)29)27-9-10(7-25-27)14-8-24-16(23)17(26-14)30-6-5-11-12(20)3-4-13(22)15(11)21/h3-4,7-9H,5-6H2,1-2H3,(H2,23,24)(H,28,29)
InChIKeyBVTBJFBURJFDNT-UHFFFAOYSA-N
MW454.29 g/mol
LogP3.81
Rot. Bonds7

About 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 91259558) has the molecular formula C19H18Cl2FN5O3 and a molecular weight of 454.29 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID91259558
Molecular FormulaC19H18Cl2FN5O3
Molecular Weight454.29 g/mol
Exact Mass453.08
IUPAC Name2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)n2)cn1
InChIInChI=1S/C19H18Cl2FN5O3/c1-19(2,18(28)29)27-9-10(7-25-27)14-8-24-16(23)17(26-14)30-6-5-11-12(20)3-4-13(22)15(11)21/h3-4,7-9H,5-6H2,1-2H3,(H2,23,24)(H,28,29)
InChIKeyBVTBJFBURJFDNT-UHFFFAOYSA-N
XLogP3.81
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.29
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid (CID 91259558) is 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(-c2cnc(N)c(OCCc3c(Cl)ccc(F)c3Cl)n2)cn1.
What is the InChIKey of 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is BVTBJFBURJFDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN5O3/c1-19(2,18(28)29)27-9-10(7-25-27)14-8-24-16(23)17(26-14)30-6-5-11-12(20)3-4-13(22)15(11)21/h3-4,7-9H,5-6H2,1-2H3,(H2,23,24)(H,28,29).
What are the key properties of 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 454.29 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 91259558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).