2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

C21H19FN4O4 — CID 168951174

IUPAC2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1NC1=NCC(C(=O)O)(c2ccon2)O1
InChIInChI=1S/C21H19FN4O4/c1-12(2)15-9-14(22)10-16(13-3-6-23-7-4-13)18(15)25-20-24-11-21(30-20,19(27)28)17-5-8-29-26-17/h3-10,12H,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyZBLJTDJKHATARJ-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.78
Rot. Bonds5

About 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid

2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (PubChem CID 168951174) has the molecular formula C21H19FN4O4 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
PubChem CID168951174
Molecular FormulaC21H19FN4O4
Molecular Weight410.41 g/mol
Exact Mass410.14
IUPAC Name2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1cc(F)cc(-c2ccncc2)c1NC1=NCC(C(=O)O)(c2ccon2)O1
InChIInChI=1S/C21H19FN4O4/c1-12(2)15-9-14(22)10-16(13-3-6-23-7-4-13)18(15)25-20-24-11-21(30-20,19(27)28)17-5-8-29-26-17/h3-10,12H,11H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyZBLJTDJKHATARJ-UHFFFAOYSA-N
XLogP3.78
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid (CID 168951174) is 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is CC(C)c1cc(F)cc(-c2ccncc2)c1NC1=NCC(C(=O)O)(c2ccon2)O1.
What is the InChIKey of 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
The InChIKey is ZBLJTDJKHATARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O4/c1-12(2)15-9-14(22)10-16(13-3-6-23-7-4-13)18(15)25-20-24-11-21(30-20,19(27)28)17-5-8-29-26-17/h3-10,12H,11H2,1-2H3,(H,24,25)(H,27,28).
What are the key properties of 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid?
2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-propan-2-yl-6-pyridin-4-ylanilino)-5-(1,2-oxazol-3-yl)-4H-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 168951174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).