3-[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]imidazol-1-yl]propane-1,2-diol

C28H27F2N5O2 — CID 139432564

About 3-[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]imidazol-1-yl]propane-1,2-diol

3-[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]imidazol-1-yl]propane-1,2-diol (PubChem CID 139432564) has the molecular formula C28H27F2N5O2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 3-[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]imidazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[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]imidazol-1-yl]propane-1,2-diol
• PubChem CID: 139432564
• Molecular Formula: C28H27F2N5O2
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-[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]imidazol-1-yl]propane-1,2-diol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cncn3CC(O)CO)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H27F2N5O2/c1-27(2)18-9-10-28(27,26-17(18)11-22(33-34-26)25-19(29)5-3-6-20(25)30)24-8-4-7-21(32-24)23-12-31-15-35(23)13-16(37)14-36/h3-8,11-12,15-16,18,36-37H,9-10,13-14H2,1-2H3/t16?,18-,28-/m0/s1
• InChIKey: BFLWOMNWADSJQA-JXJGODKXSA-N
• XLogP: 4.24
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[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]imidazol-1-yl]propane-1,2-diol?

The IUPAC name of 3-[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]imidazol-1-yl]propane-1,2-diol (CID 139432564) is 3-[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]imidazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[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]imidazol-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[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]imidazol-1-yl]propane-1,2-diol is CC1(C)[C@H]2CC[C@]1(c1cccc(-c3cncn3CC(O)CO)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 3-[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]imidazol-1-yl]propane-1,2-diol?

The InChIKey is BFLWOMNWADSJQA-JXJGODKXSA-N. The full InChI is InChI=1S/C28H27F2N5O2/c1-27(2)18-9-10-28(27,26-17(18)11-22(33-34-26)25-19(29)5-3-6-20(25)30)24-8-4-7-21(32-24)23-12-31-15-35(23)13-16(37)14-36/h3-8,11-12,15-16,18,36-37H,9-10,13-14H2,1-2H3/t16?,18-,28-/m0/s1.

What are the key properties of 3-[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]imidazol-1-yl]propane-1,2-diol?

3-[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]imidazol-1-yl]propane-1,2-diol has a molecular weight of 503.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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]imidazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 139432564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).