(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

C26H24F2N6 — CID 159991677

About (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene

(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 159991677) has the molecular formula C26H24F2N6 and a molecular weight of 458.52 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 159991677
• Molecular Formula: C26H24F2N6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.20
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CCC1=NN=C(c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1
• InChI: InChI=1S/C26H24F2N6/c1-4-14-12-20(33-31-14)24-29-11-9-21(30-24)26-10-8-16(25(26,2)3)15-13-19(32-34-23(15)26)22-17(27)6-5-7-18(22)28/h5-7,9,11,13,16H,4,8,10,12H2,1-3H3/t16-,26-/m0/s1
• InChIKey: DJZXRHXZBXJNQN-QMTYFTJSSA-N
• XLogP: 5.37
• TPSA: 76.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 159991677) is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

What is the SMILES notation for (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CCC1=NN=C(c2nccc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)C1.

What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The InChIKey is DJZXRHXZBXJNQN-QMTYFTJSSA-N. The full InChI is InChI=1S/C26H24F2N6/c1-4-14-12-20(33-31-14)24-29-11-9-21(30-24)26-10-8-16(25(26,2)3)15-13-19(32-34-23(15)26)22-17(27)6-5-7-18(22)28/h5-7,9,11,13,16H,4,8,10,12H2,1-3H3/t16-,26-/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

(1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 458.52 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(5-ethyl-4H-pyrazol-3-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 159991677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).