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

C23H16FN5O2 — CID 54670237

IUPACmethyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C23H16FN5O2/c1-31-23(30)17-6-5-16(12-18(17)24)20-8-9-21-22(26-20)29(28-27-21)13-14-4-7-19-15(11-14)3-2-10-25-19/h2-12H,13H2,1H3
InChIKeyBDKSINAKXMKMMM-UHFFFAOYSA-N
MW413.41 g/mol
LogP4.02
Rot. Bonds4

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

methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate (PubChem CID 54670237) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
PubChem CID54670237
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC Namemethyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F
InChIInChI=1S/C23H16FN5O2/c1-31-23(30)17-6-5-16(12-18(17)24)20-8-9-21-22(26-20)29(28-27-21)13-14-4-7-19-15(11-14)3-2-10-25-19/h2-12H,13H2,1H3
InChIKeyBDKSINAKXMKMMM-UHFFFAOYSA-N
XLogP4.02
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate (CID 54670237) is methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
The InChIKey is BDKSINAKXMKMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c1-31-23(30)17-6-5-16(12-18(17)24)20-8-9-21-22(26-20)29(28-27-21)13-14-4-7-19-15(11-14)3-2-10-25-19/h2-12H,13H2,1H3.
What are the key properties of methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate?
methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate has a molecular weight of 413.41 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzoate is sourced from PubChem (CID 54670237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).