methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate

C28H18F2N6O2 — CID 141370367

IUPACmethyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncc(-c6cccc(F)c6)cc5c4)c3n2)cc1F
InChIInChI=1S/C28H18F2N6O2/c1-38-28(37)22-7-6-18(12-23(22)30)25-14-32-26-27(33-25)36(35-34-26)15-16-5-8-24-19(9-16)10-20(13-31-24)17-3-2-4-21(29)11-17/h2-14H,15H2,1H3
InChIKeyAGERZMPEUZVDEN-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.22
Rot. Bonds5

About methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate

methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 141370367) has the molecular formula C28H18F2N6O2 and a molecular weight of 508.49 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID141370367
Molecular FormulaC28H18F2N6O2
Molecular Weight508.49 g/mol
Exact Mass508.15
IUPAC Namemethyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncc(-c6cccc(F)c6)cc5c4)c3n2)cc1F
InChIInChI=1S/C28H18F2N6O2/c1-38-28(37)22-7-6-18(12-23(22)30)25-14-32-26-27(33-25)36(35-34-26)15-16-5-8-24-19(9-16)10-20(13-31-24)17-3-2-4-21(29)11-17/h2-14H,15H2,1H3
InChIKeyAGERZMPEUZVDEN-UHFFFAOYSA-N
XLogP5.22
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate (CID 141370367) is methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate is COC(=O)c1ccc(-c2cnc3nnn(Cc4ccc5ncc(-c6cccc(F)c6)cc5c4)c3n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is AGERZMPEUZVDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N6O2/c1-38-28(37)22-7-6-18(12-23(22)30)25-14-32-26-27(33-25)36(35-34-26)15-16-5-8-24-19(9-16)10-20(13-31-24)17-3-2-4-21(29)11-17/h2-14H,15H2,1H3.
What are the key properties of methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 508.49 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-[[3-(3-fluorophenyl)quinolin-6-yl]methyl]triazolo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 141370367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).