2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline

C17H17F3N4O2 — CID 126774313

IUPAC2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline
SMILESCc1c(-c2cc(CNc3ccc(F)cc3OCC(F)F)on2)cnn1C
InChIInChI=1S/C17H17F3N4O2/c1-10-13(8-22-24(10)2)15-6-12(26-23-15)7-21-14-4-3-11(18)5-16(14)25-9-17(19)20/h3-6,8,17,21H,7,9H2,1-2H3
InChIKeyYTPIVYQNSJERGL-UHFFFAOYSA-N
MW366.34 g/mol
LogP3.78
Rot. Bonds7

About 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline

2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline (PubChem CID 126774313) has the molecular formula C17H17F3N4O2 and a molecular weight of 366.34 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline
PubChem CID126774313
Molecular FormulaC17H17F3N4O2
Molecular Weight366.34 g/mol
Exact Mass366.13
IUPAC Name2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline
SMILESCc1c(-c2cc(CNc3ccc(F)cc3OCC(F)F)on2)cnn1C
InChIInChI=1S/C17H17F3N4O2/c1-10-13(8-22-24(10)2)15-6-12(26-23-15)7-21-14-4-3-11(18)5-16(14)25-9-17(19)20/h3-6,8,17,21H,7,9H2,1-2H3
InChIKeyYTPIVYQNSJERGL-UHFFFAOYSA-N
XLogP3.78
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline (CID 126774313) is 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline is Cc1c(-c2cc(CNc3ccc(F)cc3OCC(F)F)on2)cnn1C.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline?
The InChIKey is YTPIVYQNSJERGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O2/c1-10-13(8-22-24(10)2)15-6-12(26-23-15)7-21-14-4-3-11(18)5-16(14)25-9-17(19)20/h3-6,8,17,21H,7,9H2,1-2H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline?
2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline has a molecular weight of 366.34 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[[3-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-5-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 126774313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).