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

C29H26FN7O2 — CID 53247039

IUPAC2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1F
InChIInChI=1S/C29H26FN7O2/c30-23-15-18(3-9-22(23)26(39)33-20-5-7-21(38)8-6-20)25-16-32-28-35-34-27(37(28)36-25)29(11-12-29)19-4-10-24-17(14-19)2-1-13-31-24/h1-4,9-10,13-16,20-21,38H,5-8,11-12H2,(H,33,39)
InChIKeyARUGGLRDKZMNKZ-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.99
Rot. Bonds5

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

2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (PubChem CID 53247039) has the molecular formula C29H26FN7O2 and a molecular weight of 523.57 g/mol. Its IUPAC name is 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
PubChem CID53247039
Molecular FormulaC29H26FN7O2
Molecular Weight523.57 g/mol
Exact Mass523.21
IUPAC Name2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
SMILESO=C(NC1CCC(O)CC1)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1F
InChIInChI=1S/C29H26FN7O2/c30-23-15-18(3-9-22(23)26(39)33-20-5-7-21(38)8-6-20)25-16-32-28-35-34-27(37(28)36-25)29(11-12-29)19-4-10-24-17(14-19)2-1-13-31-24/h1-4,9-10,13-16,20-21,38H,5-8,11-12H2,(H,33,39)
InChIKeyARUGGLRDKZMNKZ-UHFFFAOYSA-N
XLogP3.99
TPSA118.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide (CID 53247039) is 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is O=C(NC1CCC(O)CC1)c1ccc(-c2cnc3nnc(C4(c5ccc6ncccc6c5)CC4)n3n2)cc1F.
What is the InChIKey of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
The InChIKey is ARUGGLRDKZMNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O2/c30-23-15-18(3-9-22(23)26(39)33-20-5-7-21(38)8-6-20)25-16-32-28-35-34-27(37(28)36-25)29(11-12-29)19-4-10-24-17(14-19)2-1-13-31-24/h1-4,9-10,13-16,20-21,38H,5-8,11-12H2,(H,33,39).
What are the key properties of 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide?
2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide has a molecular weight of 523.57 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(4-hydroxycyclohexyl)-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide is sourced from PubChem (CID 53247039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).