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

C21H17FN4O — CID 138682256

IUPAC3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(Cc3cccc(F)n3)cc2)no1
InChIInChI=1S/C21H17FN4O/c22-20-5-1-3-16(25-20)11-14-6-8-15(9-7-14)12-17-13-19(27-26-17)18-4-2-10-24-21(18)23/h1-10,13H,11-12H2,(H2,23,24)
InChIKeyUHSSCCVDIOQFPI-UHFFFAOYSA-N
MW360.39 g/mol
LogP4.03
Rot. Bonds5

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

3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 138682256) has the molecular formula C21H17FN4O and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID138682256
Molecular FormulaC21H17FN4O
Molecular Weight360.39 g/mol
Exact Mass360.14
IUPAC Name3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(Cc3cccc(F)n3)cc2)no1
InChIInChI=1S/C21H17FN4O/c22-20-5-1-3-16(25-20)11-14-6-8-15(9-7-14)12-17-13-19(27-26-17)18-4-2-10-24-21(18)23/h1-10,13H,11-12H2,(H2,23,24)
InChIKeyUHSSCCVDIOQFPI-UHFFFAOYSA-N
XLogP4.03
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 138682256) is 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(Cc3cccc(F)n3)cc2)no1.
What is the InChIKey of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is UHSSCCVDIOQFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O/c22-20-5-1-3-16(25-20)11-14-6-8-15(9-7-14)12-17-13-19(27-26-17)18-4-2-10-24-21(18)23/h1-10,13H,11-12H2,(H2,23,24).
What are the key properties of 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 360.39 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(6-fluoro-2-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 138682256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).