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]amino]pyrazol-1-yl]propane-1,2-diol

C28H28F2N6O2 — CID 139432042

About 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]amino]pyrazol-1-yl]propane-1,2-diol

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]amino]pyrazol-1-yl]propane-1,2-diol (PubChem CID 139432042) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 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]amino]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 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]amino]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 139432042
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 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]amino]pyrazol-1-yl]propane-1,2-diol
• SMILES: CC1(C)[C@H]2CC[C@]1(c1cccc(Nc3cnn(CC(O)CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H28F2N6O2/c1-27(2)19-9-10-28(27,26-18(19)11-22(34-35-26)25-20(29)5-3-6-21(25)30)23-7-4-8-24(33-23)32-16-12-31-36(13-16)14-17(38)15-37/h3-8,11-13,17,19,37-38H,9-10,14-15H2,1-2H3,(H,32,33)/t17?,19-,28-/m0/s1
• InChIKey: PMAUBSQUNPPDHV-GKOFXRNJSA-N
• XLogP: 4.31
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]amino]pyrazol-1-yl]propane-1,2-diol?

The IUPAC name of 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]amino]pyrazol-1-yl]propane-1,2-diol (CID 139432042) is 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]amino]pyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for 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]amino]pyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for 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]amino]pyrazol-1-yl]propane-1,2-diol is CC1(C)[C@H]2CC[C@]1(c1cccc(Nc3cnn(CC(O)CO)c3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 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]amino]pyrazol-1-yl]propane-1,2-diol?

The InChIKey is PMAUBSQUNPPDHV-GKOFXRNJSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c1-27(2)19-9-10-28(27,26-18(19)11-22(34-35-26)25-20(29)5-3-6-21(25)30)23-7-4-8-24(33-23)32-16-12-31-36(13-16)14-17(38)15-37/h3-8,11-13,17,19,37-38H,9-10,14-15H2,1-2H3,(H,32,33)/t17?,19-,28-/m0/s1.

What are the key properties of 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]amino]pyrazol-1-yl]propane-1,2-diol?

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]amino]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 518.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]amino]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 139432042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).