6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C27H24F3N7O5 — CID 129234722

IUPAC6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C27H24F3N7O5/c28-27(29,30)15-32-25(38)16-8-9-17(31-12-16)13-41-26-20-6-2-1-5-19(20)23-33-34-24(37(23)35-26)21-11-18(42-36-21)14-40-22-7-3-4-10-39-22/h1-2,5-6,8-9,11-12,22H,3-4,7,10,13-15H2,(H,32,38)
InChIKeyZNIUROASNJSZBM-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.24
Rot. Bonds9

About 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 129234722) has the molecular formula C27H24F3N7O5 and a molecular weight of 583.53 g/mol. Its IUPAC name is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID129234722
Molecular FormulaC27H24F3N7O5
Molecular Weight583.53 g/mol
Exact Mass583.18
IUPAC Name6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C27H24F3N7O5/c28-27(29,30)15-32-25(38)16-8-9-17(31-12-16)13-41-26-20-6-2-1-5-19(20)23-33-34-24(37(23)35-26)21-11-18(42-36-21)14-40-22-7-3-4-10-39-22/h1-2,5-6,8-9,11-12,22H,3-4,7,10,13-15H2,(H,32,38)
InChIKeyZNIUROASNJSZBM-UHFFFAOYSA-N
XLogP4.24
TPSA138.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 129234722) is 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is O=C(NCC(F)(F)F)c1ccc(COc2nn3c(-c4cc(COC5CCCCO5)on4)nnc3c3ccccc23)nc1.
What is the InChIKey of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is ZNIUROASNJSZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O5/c28-27(29,30)15-32-25(38)16-8-9-17(31-12-16)13-41-26-20-6-2-1-5-19(20)23-33-34-24(37(23)35-26)21-11-18(42-36-21)14-40-22-7-3-4-10-39-22/h1-2,5-6,8-9,11-12,22H,3-4,7,10,13-15H2,(H,32,38).
What are the key properties of 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 583.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-(oxan-2-yloxymethyl)-1,2-oxazol-3-yl]-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 129234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).