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

C21H18F2N4O2 — CID 89261569

IUPAC5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncc(F)cc1C1CC(Cc2ccc(OCc3ccc(F)cn3)cc2)=NO1
InChIInChI=1S/C21H18F2N4O2/c22-14-3-4-16(25-10-14)12-28-18-5-1-13(2-6-18)7-17-9-20(29-27-17)19-8-15(23)11-26-21(19)24/h1-6,8,10-11,20H,7,9,12H2,(H2,24,26)
InChIKeyWIUBLUCQHYOHLK-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.98
Rot. Bonds6

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

5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 89261569) has the molecular formula C21H18F2N4O2 and a molecular weight of 396.40 g/mol. Its IUPAC name is 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID89261569
Molecular FormulaC21H18F2N4O2
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncc(F)cc1C1CC(Cc2ccc(OCc3ccc(F)cn3)cc2)=NO1
InChIInChI=1S/C21H18F2N4O2/c22-14-3-4-16(25-10-14)12-28-18-5-1-13(2-6-18)7-17-9-20(29-27-17)19-8-15(23)11-26-21(19)24/h1-6,8,10-11,20H,7,9,12H2,(H2,24,26)
InChIKeyWIUBLUCQHYOHLK-UHFFFAOYSA-N
XLogP3.98
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine (CID 89261569) is 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncc(F)cc1C1CC(Cc2ccc(OCc3ccc(F)cn3)cc2)=NO1.
What is the InChIKey of 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is WIUBLUCQHYOHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2/c22-14-3-4-16(25-10-14)12-28-18-5-1-13(2-6-18)7-17-9-20(29-27-17)19-8-15(23)11-26-21(19)24/h1-6,8,10-11,20H,7,9,12H2,(H2,24,26).
What are the key properties of 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine?
5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 396.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[3-[[4-[(5-fluoro-2-pyridinyl)methoxy]phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 89261569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).