2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

C17H23F2N5O3 — CID 166803145

IUPAC2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc(C(C)(F)F)nn12
InChIInChI=1S/C17H23F2N5O3/c1-9(2)14-22-23(8-13(25)20-10-6-16(3,27)7-10)15(26)11-5-12(17(4,18)19)21-24(11)14/h5,9-10,27H,6-8H2,1-4H3,(H,20,25)
InChIKeyKYZJQDRXAYCPFP-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.16
Rot. Bonds5

About 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide

2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (PubChem CID 166803145) has the molecular formula C17H23F2N5O3 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
PubChem CID166803145
Molecular FormulaC17H23F2N5O3
Molecular Weight383.40 g/mol
Exact Mass383.18
IUPAC Name2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide
SMILESCC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc(C(C)(F)F)nn12
InChIInChI=1S/C17H23F2N5O3/c1-9(2)14-22-23(8-13(25)20-10-6-16(3,27)7-10)15(26)11-5-12(17(4,18)19)21-24(11)14/h5,9-10,27H,6-8H2,1-4H3,(H,20,25)
InChIKeyKYZJQDRXAYCPFP-UHFFFAOYSA-N
XLogP1.16
TPSA101.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide (CID 166803145) is 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is CC(C)c1nn(CC(=O)NC2CC(C)(O)C2)c(=O)c2cc(C(C)(F)F)nn12.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
The InChIKey is KYZJQDRXAYCPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O3/c1-9(2)14-22-23(8-13(25)20-10-6-16(3,27)7-10)15(26)11-5-12(17(4,18)19)21-24(11)14/h5,9-10,27H,6-8H2,1-4H3,(H,20,25).
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide?
2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide has a molecular weight of 383.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-oxo-7-propan-2-ylpyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-(3-hydroxy-3-methylcyclobutyl)acetamide is sourced from PubChem (CID 166803145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).