(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

C25H26FN3O3 — CID 170792680

IUPAC(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@H]3CCOC3)cc2F)cc1)CO
InChIInChI=1S/C25H26FN3O3/c1-17(31)25-27-11-12-29(25)22(15-30)8-4-18-2-5-19(6-3-18)23-9-7-20(14-24(23)26)28-21-10-13-32-16-21/h2-3,5-7,9,11-12,14,17,21-22,28,30-31H,10,13,15-16H2,1H3/t17-,21-,22-/m0/s1
InChIKeyJTKYLWSEUZTLSQ-HSQYWUDLSA-N
MW435.50 g/mol
LogP3.53
Rot. Bonds6

About (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol

(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (PubChem CID 170792680) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
PubChem CID170792680
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol
SMILESC[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@H]3CCOC3)cc2F)cc1)CO
InChIInChI=1S/C25H26FN3O3/c1-17(31)25-27-11-12-29(25)22(15-30)8-4-18-2-5-19(6-3-18)23-9-7-20(14-24(23)26)28-21-10-13-32-16-21/h2-3,5-7,9,11-12,14,17,21-22,28,30-31H,10,13,15-16H2,1H3/t17-,21-,22-/m0/s1
InChIKeyJTKYLWSEUZTLSQ-HSQYWUDLSA-N
XLogP3.53
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The IUPAC name of (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol (CID 170792680) is (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol.
What is the SMILES notation for (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The canonical SMILES for (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is C[C@H](O)c1nccn1[C@@H](C#Cc1ccc(-c2ccc(N[C@H]3CCOC3)cc2F)cc1)CO.
What is the InChIKey of (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
The InChIKey is JTKYLWSEUZTLSQ-HSQYWUDLSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-17(31)25-27-11-12-29(25)22(15-30)8-4-18-2-5-19(6-3-18)23-9-7-20(14-24(23)26)28-21-10-13-32-16-21/h2-3,5-7,9,11-12,14,17,21-22,28,30-31H,10,13,15-16H2,1H3/t17-,21-,22-/m0/s1.
What are the key properties of (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol?
(2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol has a molecular weight of 435.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[2-fluoro-4-[[(3S)-oxolan-3-yl]amino]phenyl]phenyl]-2-[2-[(1S)-1-hydroxyethyl]imidazol-1-yl]but-3-yn-1-ol is sourced from PubChem (CID 170792680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).