methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate

C22H18Cl2F3N3O5 — CID 66699160

IUPACmethyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3c[nH]c(=O)c(C)c3)C(F)(F)F)c(Cl)c2Cl)cn1
InChIInChI=1S/C22H18Cl2F3N3O5/c1-10-6-12(7-30-19(10)31)21(33,22(25,26)27)11(2)13-4-5-15(18(24)17(13)23)35-16-9-28-14(8-29-16)20(32)34-3/h4-9,11,33H,1-3H3,(H,30,31)
InChIKeyOOZLOJNYFQYVFO-UHFFFAOYSA-N
MW532.30 g/mol
LogP4.91
Rot. Bonds6

About methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate

methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate (PubChem CID 66699160) has the molecular formula C22H18Cl2F3N3O5 and a molecular weight of 532.30 g/mol. Its IUPAC name is methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate
PubChem CID66699160
Molecular FormulaC22H18Cl2F3N3O5
Molecular Weight532.30 g/mol
Exact Mass531.06
IUPAC Namemethyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3c[nH]c(=O)c(C)c3)C(F)(F)F)c(Cl)c2Cl)cn1
InChIInChI=1S/C22H18Cl2F3N3O5/c1-10-6-12(7-30-19(10)31)21(33,22(25,26)27)11(2)13-4-5-15(18(24)17(13)23)35-16-9-28-14(8-29-16)20(32)34-3/h4-9,11,33H,1-3H3,(H,30,31)
InChIKeyOOZLOJNYFQYVFO-UHFFFAOYSA-N
XLogP4.91
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.30
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate (CID 66699160) is methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate is COC(=O)c1cnc(Oc2ccc(C(C)C(O)(c3c[nH]c(=O)c(C)c3)C(F)(F)F)c(Cl)c2Cl)cn1.
What is the InChIKey of methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate?
The InChIKey is OOZLOJNYFQYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O5/c1-10-6-12(7-30-19(10)31)21(33,22(25,26)27)11(2)13-4-5-15(18(24)17(13)23)35-16-9-28-14(8-29-16)20(32)34-3/h4-9,11,33H,1-3H3,(H,30,31).
What are the key properties of methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate?
methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate has a molecular weight of 532.30 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,3-dichloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]pyrazine-2-carboxylate is sourced from PubChem (CID 66699160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).