(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

C27H26F2N6O2 — CID 139432211

About (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

(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 (PubChem CID 139432211) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 139432211
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: (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
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(C[C@@H](O)CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C27H26F2N6O2/c1-26(2)17-9-10-27(26,25-16(17)11-21(32-33-25)24-18(28)5-3-6-19(24)29)23-8-4-7-20(31-23)22-12-30-35(34-22)13-15(37)14-36/h3-8,11-12,15,17,36-37H,9-10,13-14H2,1-2H3/t15-,17+,27+/m1/s1
• InChIKey: CJVBZCNTTDOUBV-OJMYTPRHSA-N
• XLogP: 3.63
• TPSA: 109.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cnn(C[C@@H](O)CO)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (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?

The InChIKey is CJVBZCNTTDOUBV-OJMYTPRHSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-26(2)17-9-10-27(26,25-16(17)11-21(32-33-25)24-18(28)5-3-6-19(24)29)23-8-4-7-20(31-23)22-12-30-35(34-22)13-15(37)14-36/h3-8,11-12,15,17,36-37H,9-10,13-14H2,1-2H3/t15-,17+,27+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 504.54 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 139432211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).