2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

C22H16FN7O — CID 122179445

IUPAC2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C22H16FN7O/c1-24-21(31)16-6-5-15(11-17(16)23)19-12-26-22-28-27-20(30(22)29-19)10-13-4-7-18-14(9-13)3-2-8-25-18/h2-9,11-12H,10H2,1H3,(H,24,31)
InChIKeyAXBANCDWRYXEBP-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.82
Rot. Bonds4

About 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide

2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (PubChem CID 122179445) has the molecular formula C22H16FN7O and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
PubChem CID122179445
Molecular FormulaC22H16FN7O
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C22H16FN7O/c1-24-21(31)16-6-5-15(11-17(16)23)19-12-26-22-28-27-20(30(22)29-19)10-13-4-7-18-14(9-13)3-2-8-25-18/h2-9,11-12H,10H2,1H3,(H,24,31)
InChIKeyAXBANCDWRYXEBP-UHFFFAOYSA-N
XLogP2.82
TPSA97.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (CID 122179445) is 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is CNC(=O)c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The InChIKey is AXBANCDWRYXEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O/c1-24-21(31)16-6-5-15(11-17(16)23)19-12-26-22-28-27-20(30(22)29-19)10-13-4-7-18-14(9-13)3-2-8-25-18/h2-9,11-12H,10H2,1H3,(H,24,31).
What are the key properties of 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide has a molecular weight of 413.42 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 122179445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).