(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol

C17H15F3N4O — CID 25132724

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F3N4O/c1-11(16-15(20)7-22-9-23-16)17(25,8-24-5-4-21-10-24)13-3-2-12(18)6-14(13)19/h2-7,9-11,25H,8H2,1H3/t11-,17+/m0/s1
InChIKeyAOTCSTMPIJCZDF-APPDUMDISA-N
MW348.33 g/mol
LogP2.78
Rot. Bonds5

About (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol (PubChem CID 25132724) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
PubChem CID25132724
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol
SMILESC[C@@H](c1ncncc1F)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F
InChIInChI=1S/C17H15F3N4O/c1-11(16-15(20)7-22-9-23-16)17(25,8-24-5-4-21-10-24)13-3-2-12(18)6-14(13)19/h2-7,9-11,25H,8H2,1H3/t11-,17+/m0/s1
InChIKeyAOTCSTMPIJCZDF-APPDUMDISA-N
XLogP2.78
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol (CID 25132724) is (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol is C[C@@H](c1ncncc1F)[C@](O)(Cn1ccnc1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol?
The InChIKey is AOTCSTMPIJCZDF-APPDUMDISA-N. The full InChI is InChI=1S/C17H15F3N4O/c1-11(16-15(20)7-22-9-23-16)17(25,8-24-5-4-21-10-24)13-3-2-12(18)6-14(13)19/h2-7,9-11,25H,8H2,1H3/t11-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol has a molecular weight of 348.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-imidazol-1-ylbutan-2-ol is sourced from PubChem (CID 25132724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).