(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol

C27H26F2N6O — CID 135287914

IUPAC(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol
SMILESC[C@@H](O)Cc1nc(-c2cccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
InChIInChI=1S/C27H26F2N6O/c1-14(36)12-22-31-25(35-33-22)19-8-5-9-21(30-19)27-11-10-16(26(27,2)3)15-13-20(32-34-24(15)27)23-17(28)6-4-7-18(23)29/h4-9,13-14,16,36H,10-12H2,1-3H3,(H,31,33,35)/t14-,16+,27-/m1/s1
InChIKeyGLOHPHYUKVJSBF-HDUXBVKDSA-N
MW488.54 g/mol
LogP4.73
Rot. Bonds5

About (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol

(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol (PubChem CID 135287914) has the molecular formula C27H26F2N6O and a molecular weight of 488.54 g/mol. Its IUPAC name is (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol
PubChem CID135287914
Molecular FormulaC27H26F2N6O
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol
SMILESC[C@@H](O)Cc1nc(-c2cccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1
InChIInChI=1S/C27H26F2N6O/c1-14(36)12-22-31-25(35-33-22)19-8-5-9-21(30-19)27-11-10-16(26(27,2)3)15-13-20(32-34-24(15)27)23-17(28)6-4-7-18(23)29/h4-9,13-14,16,36H,10-12H2,1-3H3,(H,31,33,35)/t14-,16+,27-/m1/s1
InChIKeyGLOHPHYUKVJSBF-HDUXBVKDSA-N
XLogP4.73
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]ethanol
CID 135287625
(1R)-1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
CID 122677916
1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-1-ol
CID 135287771
1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]-2,2,2-trifluoroethanol
CID 135288005
(1S,8R)-5-(2,6-difluorophenyl)-1-[6-[5-[(1S)-1-ethylsulfonylethyl]-1H-1,2,4-triazol-3-yl]-2-pyridinyl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 139432425
[3-[4-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]-1H-1,2,4-triazol-5-yl]methanol
CID 135287565
1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]-1H-1,2,4-triazol-5-yl]-2-methylpropan-2-ol
CID 135287408
(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-(1H-pyrazol-4-yl)-2-pyridinyl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 135288113
(2S)-3-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrazol-1-yl]propane-1,2-diol
CID 139432133
(2R)-3-[4-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]triazol-2-yl]propane-1,2-diol
CID 139432211
1-[3-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrazin-2-yl]pyrazol-1-yl]propan-2-ol
CID 135287888
5-[6-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]pyrimidine-2-carboxylic acid
CID 139432573

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol?
The IUPAC name of (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol (CID 135287914) is (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol is C[C@@H](O)Cc1nc(-c2cccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n[nH]1.
What is the InChIKey of (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol?
The InChIKey is GLOHPHYUKVJSBF-HDUXBVKDSA-N. The full InChI is InChI=1S/C27H26F2N6O/c1-14(36)12-22-31-25(35-33-22)19-8-5-9-21(30-19)27-11-10-16(26(27,2)3)15-13-20(32-34-24(15)27)23-17(28)6-4-7-18(23)29/h4-9,13-14,16,36H,10-12H2,1-3H3,(H,31,33,35)/t14-,16+,27-/m1/s1.
What are the key properties of (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol?
(2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol has a molecular weight of 488.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[6-[(1R,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]-2-pyridinyl]-1H-1,2,4-triazol-5-yl]propan-2-ol is sourced from PubChem (CID 135287914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).