(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol

C25H26FN3O4 — CID 170792459

IUPAC(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@@H]3COC[C@H]3O)c(F)c2)cc1)CO
InChIInChI=1S/C25H26FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)19-7-9-22(21(26)12-19)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,16,20,23-24,28,30-32H,13-15H2,1H3/t16-,20-,23+,24+/m0/s1
InChIKeyGMDRVYOXIFZRLV-OCIAECLNSA-N
MW451.50 g/mol
LogP2.50
Rot. Bonds6

About (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol

(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol (PubChem CID 170792459) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
PubChem CID170792459
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@@H]3COC[C@H]3O)c(F)c2)cc1)CO
InChIInChI=1S/C25H26FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)19-7-9-22(21(26)12-19)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,16,20,23-24,28,30-32H,13-15H2,1H3/t16-,20-,23+,24+/m0/s1
InChIKeyGMDRVYOXIFZRLV-OCIAECLNSA-N
XLogP2.50
TPSA99.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.50
H-Bond Donors ≤ 54
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 (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol?
The IUPAC name of (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol (CID 170792459) is (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol.
What is the SMILES notation for (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol?
The canonical SMILES for (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@@H]3COC[C@H]3O)c(F)c2)cc1)CO.
What is the InChIKey of (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol?
The InChIKey is GMDRVYOXIFZRLV-OCIAECLNSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-16(31)25-27-10-11-29(25)20(13-30)8-4-17-2-5-18(6-3-17)19-7-9-22(21(26)12-19)28-23-14-33-15-24(23)32/h2-3,5-7,9-12,16,20,23-24,28,30-32H,13-15H2,1H3/t16-,20-,23+,24+/m0/s1.
What are the key properties of (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol?
(3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol has a molecular weight of 451.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[2-fluoro-4-[4-[(3S)-4-hydroxy-3-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-1-ynyl]phenyl]anilino]oxolan-3-ol is sourced from PubChem (CID 170792459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).