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

C19H14Cl2FN3O3 — CID 11546301

IUPAC4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid
SMILESC[C@@H](Oc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H14Cl2FN3O3/c1-9(15-12(20)6-7-13(22)16(15)21)28-18-17(23)24-8-14(25-18)10-2-4-11(5-3-10)19(26)27/h2-9H,1H3,(H2,23,24)(H,26,27)/t9-/m1/s1
InChIKeyIGRNEOXYFPOWTJ-SECBINFHSA-N
MW422.24 g/mol
LogP5.01
Rot. Bonds5

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

4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid (PubChem CID 11546301) has the molecular formula C19H14Cl2FN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid
PubChem CID11546301
Molecular FormulaC19H14Cl2FN3O3
Molecular Weight422.24 g/mol
Exact Mass421.04
IUPAC Name4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid
SMILESC[C@@H](Oc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C19H14Cl2FN3O3/c1-9(15-12(20)6-7-13(22)16(15)21)28-18-17(23)24-8-14(25-18)10-2-4-11(5-3-10)19(26)27/h2-9H,1H3,(H2,23,24)(H,26,27)/t9-/m1/s1
InChIKeyIGRNEOXYFPOWTJ-SECBINFHSA-N
XLogP5.01
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.24
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid (CID 11546301) is 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid is C[C@@H](Oc1nc(-c2ccc(C(=O)O)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid?
The InChIKey is IGRNEOXYFPOWTJ-SECBINFHSA-N. The full InChI is InChI=1S/C19H14Cl2FN3O3/c1-9(15-12(20)6-7-13(22)16(15)21)28-18-17(23)24-8-14(25-18)10-2-4-11(5-3-10)19(26)27/h2-9H,1H3,(H2,23,24)(H,26,27)/t9-/m1/s1.
What are the key properties of 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid?
4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid has a molecular weight of 422.24 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 11546301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).