(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

C16H17FN4O — CID 56967542

IUPAC(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3ncccc3F)cc2)CO1
InChIInChI=1S/C16H17FN4O/c17-14-2-1-9-19-15(14)20-12-6-3-11(4-7-12)5-8-13-10-22-16(18)21-13/h1-4,6-7,9,13H,5,8,10H2,(H2,18,21)(H,19,20)/t13-/m0/s1
InChIKeyVLOXRJNDYRUVCY-ZDUSSCGKSA-N
MW300.34 g/mol
LogP2.61
Rot. Bonds5

About (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine

(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (PubChem CID 56967542) has the molecular formula C16H17FN4O and a molecular weight of 300.34 g/mol. Its IUPAC name is (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
PubChem CID56967542
Molecular FormulaC16H17FN4O
Molecular Weight300.34 g/mol
Exact Mass300.14
IUPAC Name(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine
SMILESNC1=N[C@@H](CCc2ccc(Nc3ncccc3F)cc2)CO1
InChIInChI=1S/C16H17FN4O/c17-14-2-1-9-19-15(14)20-12-6-3-11(4-7-12)5-8-13-10-22-16(18)21-13/h1-4,6-7,9,13H,5,8,10H2,(H2,18,21)(H,19,20)/t13-/m0/s1
InChIKeyVLOXRJNDYRUVCY-ZDUSSCGKSA-N
XLogP2.61
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The IUPAC name of (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine (CID 56967542) is (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine.
What is the SMILES notation for (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The canonical SMILES for (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is NC1=N[C@@H](CCc2ccc(Nc3ncccc3F)cc2)CO1.
What is the InChIKey of (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
The InChIKey is VLOXRJNDYRUVCY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17FN4O/c17-14-2-1-9-19-15(14)20-12-6-3-11(4-7-12)5-8-13-10-22-16(18)21-13/h1-4,6-7,9,13H,5,8,10H2,(H2,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine?
(4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine has a molecular weight of 300.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[4-[(3-fluoro-2-pyridinyl)amino]phenyl]ethyl]-4,5-dihydro-1,3-oxazol-2-amine is sourced from PubChem (CID 56967542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).