3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine

C21H19FN4O2 — CID 89261580

IUPAC3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1C1CC(Cc2ccc(OCc3cccc(F)n3)cc2)=NO1
InChIInChI=1S/C21H19FN4O2/c22-20-5-1-3-15(25-20)13-27-17-8-6-14(7-9-17)11-16-12-19(28-26-16)18-4-2-10-24-21(18)23/h1-10,19H,11-13H2,(H2,23,24)
InChIKeyJOGNXIPMSXGTBT-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.84
Rot. Bonds6

About 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 89261580) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID89261580
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1C1CC(Cc2ccc(OCc3cccc(F)n3)cc2)=NO1
InChIInChI=1S/C21H19FN4O2/c22-20-5-1-3-15(25-20)13-27-17-8-6-14(7-9-17)11-16-12-19(28-26-16)18-4-2-10-24-21(18)23/h1-10,19H,11-13H2,(H2,23,24)
InChIKeyJOGNXIPMSXGTBT-UHFFFAOYSA-N
XLogP3.84
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine (CID 89261580) is 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1C1CC(Cc2ccc(OCc3cccc(F)n3)cc2)=NO1.
What is the InChIKey of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is JOGNXIPMSXGTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c22-20-5-1-3-15(25-20)13-27-17-8-6-14(7-9-17)11-16-12-19(28-26-16)18-4-2-10-24-21(18)23/h1-10,19H,11-13H2,(H2,23,24).
What are the key properties of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 378.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 89261580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).