(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one

C25H24FN5O4 — CID 146317222

IUPAC(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one
SMILESO=C1CC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccc(-c4ncco4)cc3F)[nH]2)N1
InChIInChI=1S/C25H24FN5O4/c26-18-14-16(23-27-11-13-34-23)5-6-17(18)20-15-28-24(29-20)25(10-7-22(33)30-25)9-3-1-2-4-21(32)19-8-12-35-31-19/h5-6,8,11-15H,1-4,7,9-10H2,(H,28,29)(H,30,33)/t25-/m0/s1
InChIKeyNNALPVDZCZUKHU-VWLOTQADSA-N
MW477.50 g/mol
LogP4.80
Rot. Bonds10

About (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one

(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one (PubChem CID 146317222) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one
PubChem CID146317222
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one
SMILESO=C1CC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccc(-c4ncco4)cc3F)[nH]2)N1
InChIInChI=1S/C25H24FN5O4/c26-18-14-16(23-27-11-13-34-23)5-6-17(18)20-15-28-24(29-20)25(10-7-22(33)30-25)9-3-1-2-4-21(32)19-8-12-35-31-19/h5-6,8,11-15H,1-4,7,9-10H2,(H,28,29)(H,30,33)/t25-/m0/s1
InChIKeyNNALPVDZCZUKHU-VWLOTQADSA-N
XLogP4.80
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one (CID 146317222) is (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one is O=C1CC[C@@](CCCCCC(=O)c2ccon2)(c2ncc(-c3ccc(-c4ncco4)cc3F)[nH]2)N1.
What is the InChIKey of (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one?
The InChIKey is NNALPVDZCZUKHU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H24FN5O4/c26-18-14-16(23-27-11-13-34-23)5-6-17(18)20-15-28-24(29-20)25(10-7-22(33)30-25)9-3-1-2-4-21(32)19-8-12-35-31-19/h5-6,8,11-15H,1-4,7,9-10H2,(H,28,29)(H,30,33)/t25-/m0/s1.
What are the key properties of (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one?
(5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one has a molecular weight of 477.50 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]-1H-imidazol-2-yl]-5-[6-(1,2-oxazol-3-yl)-6-oxohexyl]pyrrolidin-2-one is sourced from PubChem (CID 146317222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).