4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine

C25H19FN4O3 — CID 123459960

IUPAC4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine
SMILESCC1(C#Cc2cnc(Oc3ccc(-c4cccnc4F)cc3)c(-c3coc(N)n3)c2)COC1
InChIInChI=1S/C25H19FN4O3/c1-25(14-31-15-25)9-8-16-11-20(21-13-32-24(27)30-21)23(29-12-16)33-18-6-4-17(5-7-18)19-3-2-10-28-22(19)26/h2-7,10-13H,14-15H2,1H3,(H2,27,30)
InChIKeyBBVRHHGQZDMGOD-UHFFFAOYSA-N
MW442.45 g/mol
LogP4.70
Rot. Bonds4

About 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine

4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine (PubChem CID 123459960) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine
PubChem CID123459960
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC Name4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine
SMILESCC1(C#Cc2cnc(Oc3ccc(-c4cccnc4F)cc3)c(-c3coc(N)n3)c2)COC1
InChIInChI=1S/C25H19FN4O3/c1-25(14-31-15-25)9-8-16-11-20(21-13-32-24(27)30-21)23(29-12-16)33-18-6-4-17(5-7-18)19-3-2-10-28-22(19)26/h2-7,10-13H,14-15H2,1H3,(H2,27,30)
InChIKeyBBVRHHGQZDMGOD-UHFFFAOYSA-N
XLogP4.70
TPSA96.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine (CID 123459960) is 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine is CC1(C#Cc2cnc(Oc3ccc(-c4cccnc4F)cc3)c(-c3coc(N)n3)c2)COC1.
What is the InChIKey of 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine?
The InChIKey is BBVRHHGQZDMGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c1-25(14-31-15-25)9-8-16-11-20(21-13-32-24(27)30-21)23(29-12-16)33-18-6-4-17(5-7-18)19-3-2-10-28-22(19)26/h2-7,10-13H,14-15H2,1H3,(H2,27,30).
What are the key properties of 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine?
4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine has a molecular weight of 442.45 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-fluoro-3-pyridinyl)phenoxy]-5-[2-(3-methyloxetan-3-yl)ethynyl]-3-pyridinyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 123459960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).