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

C22H16F3N7O4 — CID 129234601

IUPAC6-[[3-[5-(hydroxymethyl)-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(CO)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C22H16F3N7O4/c23-22(24,25)11-27-20(34)12-5-6-13(26-8-12)10-35-21-16-4-2-1-3-15(16)18-28-29-19(32(18)30-21)17-7-14(9-33)36-31-17/h1-8,33H,9-11H2,(H,27,34)
InChIKeyRGMDNPXWZNDVCJ-UHFFFAOYSA-N
MW499.41 g/mol
LogP2.69
Rot. Bonds7

About 6-[[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 129234601) has the molecular formula C22H16F3N7O4 and a molecular weight of 499.41 g/mol. Its IUPAC name is 6-[[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 CID129234601
Molecular FormulaC22H16F3N7O4
Molecular Weight499.41 g/mol
Exact Mass499.12
IUPAC Name6-[[3-[5-(hydroxymethyl)-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(CO)on4)nnc3c3ccccc23)nc1
InChIInChI=1S/C22H16F3N7O4/c23-22(24,25)11-27-20(34)12-5-6-13(26-8-12)10-35-21-16-4-2-1-3-15(16)18-28-29-19(32(18)30-21)17-7-14(9-33)36-31-17/h1-8,33H,9-11H2,(H,27,34)
InChIKeyRGMDNPXWZNDVCJ-UHFFFAOYSA-N
XLogP2.69
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 129234601) is 6-[[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)on4)nnc3c3ccccc23)nc1.
What is the InChIKey of 6-[[3-[5-(hydroxymethyl)-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 RGMDNPXWZNDVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N7O4/c23-22(24,25)11-27-20(34)12-5-6-13(26-8-12)10-35-21-16-4-2-1-3-15(16)18-28-29-19(32(18)30-21)17-7-14(9-33)36-31-17/h1-8,33H,9-11H2,(H,27,34).
What are the key properties of 6-[[3-[5-(hydroxymethyl)-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-(hydroxymethyl)-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 499.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[5-(hydroxymethyl)-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 129234601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).