(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

C24H26F2N4O3 — CID 162610156

IUPAC(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCN3CCCC3(F)F)cc2)on1
InChIInChI=1S/C24H26F2N4O3/c1-18(31)23-27-11-14-29(23)17-20-16-22(33-28-20)9-6-19-4-7-21(8-5-19)32-15-3-13-30-12-2-10-24(30,25)26/h4-5,7-8,11,14,16,18,31H,2-3,10,12-13,15,17H2,1H3/t18-/m0/s1
InChIKeyUZQWUEWXOSIZLD-SFHVURJKSA-N
MW456.49 g/mol
LogP3.83
Rot. Bonds8

About (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol

(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (PubChem CID 162610156) has the molecular formula C24H26F2N4O3 and a molecular weight of 456.49 g/mol. Its IUPAC name is (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
PubChem CID162610156
Molecular FormulaC24H26F2N4O3
Molecular Weight456.49 g/mol
Exact Mass456.20
IUPAC Name(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol
SMILESC[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCN3CCCC3(F)F)cc2)on1
InChIInChI=1S/C24H26F2N4O3/c1-18(31)23-27-11-14-29(23)17-20-16-22(33-28-20)9-6-19-4-7-21(8-5-19)32-15-3-13-30-12-2-10-24(30,25)26/h4-5,7-8,11,14,16,18,31H,2-3,10,12-13,15,17H2,1H3/t18-/m0/s1
InChIKeyUZQWUEWXOSIZLD-SFHVURJKSA-N
XLogP3.83
TPSA76.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The IUPAC name of (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol (CID 162610156) is (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The canonical SMILES for (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is C[C@H](O)c1nccn1Cc1cc(C#Cc2ccc(OCCCN3CCCC3(F)F)cc2)on1.
What is the InChIKey of (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
The InChIKey is UZQWUEWXOSIZLD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26F2N4O3/c1-18(31)23-27-11-14-29(23)17-20-16-22(33-28-20)9-6-19-4-7-21(8-5-19)32-15-3-13-30-12-2-10-24(30,25)26/h4-5,7-8,11,14,16,18,31H,2-3,10,12-13,15,17H2,1H3/t18-/m0/s1.
What are the key properties of (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol?
(1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol has a molecular weight of 456.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-[[5-[2-[4-[3-(2,2-difluoropyrrolidin-1-yl)propoxy]phenyl]ethynyl]-1,2-oxazol-3-yl]methyl]imidazol-2-yl]ethanol is sourced from PubChem (CID 162610156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).