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

C21H16F2N4O — CID 138682322

IUPAC3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(Cc3cc(F)nc(F)c3)cc2)no1
InChIInChI=1S/C21H16F2N4O/c22-19-10-15(11-20(23)26-19)8-13-3-5-14(6-4-13)9-16-12-18(28-27-16)17-2-1-7-25-21(17)24/h1-7,10-12H,8-9H2,(H2,24,25)
InChIKeyUGTPFDKNEKGRRJ-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.17
Rot. Bonds5

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

3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 138682322) has the molecular formula C21H16F2N4O and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID138682322
Molecular FormulaC21H16F2N4O
Molecular Weight378.38 g/mol
Exact Mass378.13
IUPAC Name3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(Cc3cc(F)nc(F)c3)cc2)no1
InChIInChI=1S/C21H16F2N4O/c22-19-10-15(11-20(23)26-19)8-13-3-5-14(6-4-13)9-16-12-18(28-27-16)17-2-1-7-25-21(17)24/h1-7,10-12H,8-9H2,(H2,24,25)
InChIKeyUGTPFDKNEKGRRJ-UHFFFAOYSA-N
XLogP4.17
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.17
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-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 138682322) is 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(Cc3cc(F)nc(F)c3)cc2)no1.
What is the InChIKey of 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is UGTPFDKNEKGRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O/c22-19-10-15(11-20(23)26-19)8-13-3-5-14(6-4-13)9-16-12-18(28-27-16)17-2-1-7-25-21(17)24/h1-7,10-12H,8-9H2,(H2,24,25).
What are the key properties of 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 378.38 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(2,6-difluoro-4-pyridinyl)methyl]phenyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 138682322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).