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

C26H23F3N6 — CID 162015781

About (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 162015781) has the molecular formula C26H23F3N6 and a molecular weight of 476.51 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 162015781
• Molecular Formula: C26H23F3N6
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CCc1ccn(-c2ncc(F)c([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C26H23F3N6/c1-4-14-9-11-35(34-14)24-30-13-19(29)23(31-24)26-10-8-16(25(26,2)3)15-12-20(32-33-22(15)26)21-17(27)6-5-7-18(21)28/h5-7,9,11-13,16H,4,8,10H2,1-3H3/t16-,26+/m0/s1
• InChIKey: BATIBEXKHYWVKC-YHAMSUFESA-N
• XLogP: 5.30
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	5.30
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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 162015781) is (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CCc1ccn(-c2ncc(F)c([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

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

The InChIKey is BATIBEXKHYWVKC-YHAMSUFESA-N. The full InChI is InChI=1S/C26H23F3N6/c1-4-14-9-11-35(34-14)24-30-13-19(29)23(31-24)26-10-8-16(25(26,2)3)15-12-20(32-33-22(15)26)21-17(27)6-5-7-18(21)28/h5-7,9,11-13,16H,4,8,10H2,1-3H3/t16-,26+/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 476.51 g/mol, XLogP of 5.30, 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-(3-ethylpyrazol-1-yl)-5-fluoropyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 162015781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).