methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate

C27H20F2N8O2 — CID 141456401

IUPACmethyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nnn(C(C)c4nc5cc(F)ccc5cc4-c4cnn(C)c4)c3n2)cc1F
InChIInChI=1S/C27H20F2N8O2/c1-14(24-20(17-11-31-36(2)13-17)8-15-4-6-18(28)10-22(15)32-24)37-26-25(34-35-37)30-12-23(33-26)16-5-7-19(21(29)9-16)27(38)39-3/h4-14H,1-3H3
InChIKeyQIPRZTTXEYXGQU-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.51
Rot. Bonds5

About methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate

methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate (PubChem CID 141456401) has the molecular formula C27H20F2N8O2 and a molecular weight of 526.51 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
PubChem CID141456401
Molecular FormulaC27H20F2N8O2
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Namemethyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3nnn(C(C)c4nc5cc(F)ccc5cc4-c4cnn(C)c4)c3n2)cc1F
InChIInChI=1S/C27H20F2N8O2/c1-14(24-20(17-11-31-36(2)13-17)8-15-4-6-18(28)10-22(15)32-24)37-26-25(34-35-37)30-12-23(33-26)16-5-7-19(21(29)9-16)27(38)39-3/h4-14H,1-3H3
InChIKeyQIPRZTTXEYXGQU-UHFFFAOYSA-N
XLogP4.51
TPSA113.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate (CID 141456401) is methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate is COC(=O)c1ccc(-c2cnc3nnn(C(C)c4nc5cc(F)ccc5cc4-c4cnn(C)c4)c3n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
The InChIKey is QIPRZTTXEYXGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N8O2/c1-14(24-20(17-11-31-36(2)13-17)8-15-4-6-18(28)10-22(15)32-24)37-26-25(34-35-37)30-12-23(33-26)16-5-7-19(21(29)9-16)27(38)39-3/h4-14H,1-3H3.
What are the key properties of methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate?
methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate has a molecular weight of 526.51 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-2-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]benzoate is sourced from PubChem (CID 141456401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).