3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol

C23H26F3N3O — CID 59161949

IUPAC3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCn1c(CC(C)(C)C)cnc1CC(O)(c1ccc(-c2ccc(F)cn2)cc1)C(F)F
InChIInChI=1S/C23H26F3N3O/c1-22(2,3)11-18-14-28-20(29(18)4)12-23(30,21(25)26)16-7-5-15(6-8-16)19-10-9-17(24)13-27-19/h5-10,13-14,21,30H,11-12H2,1-4H3
InChIKeyBPPZMGGGCJHLAV-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.91
Rot. Bonds6

About 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol

3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (PubChem CID 59161949) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.

Molecular Properties

Compound Name3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
PubChem CID59161949
Molecular FormulaC23H26F3N3O
Molecular Weight417.48 g/mol
Exact Mass417.20
IUPAC Name3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
SMILESCn1c(CC(C)(C)C)cnc1CC(O)(c1ccc(-c2ccc(F)cn2)cc1)C(F)F
InChIInChI=1S/C23H26F3N3O/c1-22(2,3)11-18-14-28-20(29(18)4)12-23(30,21(25)26)16-7-5-15(6-8-16)19-10-9-17(24)13-27-19/h5-10,13-14,21,30H,11-12H2,1-4H3
InChIKeyBPPZMGGGCJHLAV-UHFFFAOYSA-N
XLogP4.91
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The IUPAC name of 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol (CID 59161949) is 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol.
What is the SMILES notation for 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The canonical SMILES for 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is Cn1c(CC(C)(C)C)cnc1CC(O)(c1ccc(-c2ccc(F)cn2)cc1)C(F)F.
What is the InChIKey of 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
The InChIKey is BPPZMGGGCJHLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-22(2,3)11-18-14-28-20(29(18)4)12-23(30,21(25)26)16-7-5-15(6-8-16)19-10-9-17(24)13-27-19/h5-10,13-14,21,30H,11-12H2,1-4H3.
What are the key properties of 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol?
3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol has a molecular weight of 417.48 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,2-dimethylpropyl)-1-methylimidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol is sourced from PubChem (CID 59161949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).