1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone

C25H24FN3O4 — CID 170792394

IUPAC1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
SMILESCC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(NC3COC[C@@H]3O)cc2F)cc1)CO
InChIInChI=1S/C25H24FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)21-9-7-19(12-22(21)26)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,20,23-24,28,30,32H,13-15H2,1H3/t20-,23?,24-/m0/s1
InChIKeyWPSFJFPPHPPBNO-PXTRNLTBSA-N
MW449.48 g/mol
LogP2.65
Rot. Bonds6

About 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone

1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone (PubChem CID 170792394) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
PubChem CID170792394
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone
SMILESCC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(NC3COC[C@@H]3O)cc2F)cc1)CO
InChIInChI=1S/C25H24FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)21-9-7-19(12-22(21)26)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,20,23-24,28,30,32H,13-15H2,1H3/t20-,23?,24-/m0/s1
InChIKeyWPSFJFPPHPPBNO-PXTRNLTBSA-N
XLogP2.65
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The IUPAC name of 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone (CID 170792394) is 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone is CC(=O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(NC3COC[C@@H]3O)cc2F)cc1)CO.
What is the InChIKey of 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
The InChIKey is WPSFJFPPHPPBNO-PXTRNLTBSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)21-9-7-19(12-22(21)26)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,20,23-24,28,30,32H,13-15H2,1H3/t20-,23?,24-/m0/s1.
What are the key properties of 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone?
1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone has a molecular weight of 449.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-4-[4-[2-fluoro-4-[[(4R)-4-hydroxyoxolan-3-yl]amino]phenyl]phenyl]-1-hydroxybut-3-yn-2-yl]imidazol-2-yl]ethanone is sourced from PubChem (CID 170792394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).