2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol

C27H26F2N6O2 — CID 139432078

About 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol

2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol (PubChem CID 139432078) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol
• PubChem CID: 139432078
• Molecular Formula: C27H26F2N6O2
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.21
• IUPAC Name: 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3cnn(C(CO)CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C27H26F2N6O2/c1-26(2)18-6-8-27(26,24-17(18)10-21(33-34-24)23-19(28)4-3-5-20(23)29)22-7-9-30-25(32-22)15-11-31-35(12-15)16(13-36)14-37/h3-5,7,9-12,16,18,36-37H,6,8,13-14H2,1-2H3/t18-,27-/m0/s1
• InChIKey: CFCKFVUBYSGPPD-MYUZEXMDSA-N
• XLogP: 3.80
• 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	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol?

The IUPAC name of 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol (CID 139432078) is 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol.

What is the SMILES notation for 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol?

The canonical SMILES for 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol is CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3cnn(C(CO)CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol?

The InChIKey is CFCKFVUBYSGPPD-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-26(2)18-6-8-27(26,24-17(18)10-21(33-34-24)23-19(28)4-3-5-20(23)29)22-7-9-30-25(32-22)15-11-31-35(12-15)16(13-36)14-37/h3-5,7,9-12,16,18,36-37H,6,8,13-14H2,1-2H3/t18-,27-/m0/s1.

What are the key properties of 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol?

2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol has a molecular weight of 504.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1S,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]pyrazol-1-yl]propane-1,3-diol is sourced from PubChem (CID 139432078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).