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

C24H18FN5O — CID 166940190

IUPAC2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3ccc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C24H18FN5O/c1-26-24(31)19-7-5-17(13-20(19)25)22-14-28-23-9-6-18(30(23)29-22)12-15-4-8-21-16(11-15)3-2-10-27-21/h2-11,13-14H,12H2,1H3,(H,26,31)
InChIKeyQDGWJVXMCKVQPH-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.03
Rot. Bonds4

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

2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide (PubChem CID 166940190) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
PubChem CID166940190
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide
SMILESCNC(=O)c1ccc(-c2cnc3ccc(Cc4ccc5ncccc5c4)n3n2)cc1F
InChIInChI=1S/C24H18FN5O/c1-26-24(31)19-7-5-17(13-20(19)25)22-14-28-23-9-6-18(30(23)29-22)12-15-4-8-21-16(11-15)3-2-10-27-21/h2-11,13-14H,12H2,1H3,(H,26,31)
InChIKeyQDGWJVXMCKVQPH-UHFFFAOYSA-N
XLogP4.03
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide?
The IUPAC name of 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide (CID 166940190) is 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide is CNC(=O)c1ccc(-c2cnc3ccc(Cc4ccc5ncccc5c4)n3n2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide?
The InChIKey is QDGWJVXMCKVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-26-24(31)19-7-5-17(13-20(19)25)22-14-28-23-9-6-18(30(23)29-22)12-15-4-8-21-16(11-15)3-2-10-27-21/h2-11,13-14H,12H2,1H3,(H,26,31).
What are the key properties of 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide?
2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide has a molecular weight of 411.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-[6-(quinolin-6-ylmethyl)pyrrolo[1,2-b][1,2,4]triazin-3-yl]benzamide is sourced from PubChem (CID 166940190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).