4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C17H13ClFN3O4 — CID 25256382

IUPAC4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-8(2)25-16-12(18)5-10(7-20-16)15-21-14(22-26-15)9-3-4-11(17(23)24)13(19)6-9/h3-8H,1-2H3,(H,23,24)
InChIKeyCFUORMPYNVDXEO-UHFFFAOYSA-N
MW377.76 g/mol
LogP4.08
Rot. Bonds5

About 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 25256382) has the molecular formula C17H13ClFN3O4 and a molecular weight of 377.76 g/mol. Its IUPAC name is 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID25256382
Molecular FormulaC17H13ClFN3O4
Molecular Weight377.76 g/mol
Exact Mass377.06
IUPAC Name4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(C)Oc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl
InChIInChI=1S/C17H13ClFN3O4/c1-8(2)25-16-12(18)5-10(7-20-16)15-21-14(22-26-15)9-3-4-11(17(23)24)13(19)6-9/h3-8H,1-2H3,(H,23,24)
InChIKeyCFUORMPYNVDXEO-UHFFFAOYSA-N
XLogP4.08
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 25256382) is 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC(C)Oc1ncc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1Cl.
What is the InChIKey of 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is CFUORMPYNVDXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O4/c1-8(2)25-16-12(18)5-10(7-20-16)15-21-14(22-26-15)9-3-4-11(17(23)24)13(19)6-9/h3-8H,1-2H3,(H,23,24).
What are the key properties of 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 377.76 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 25256382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).