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

C25H23F2N7 — CID 135287606

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

(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 135287606) has the molecular formula C25H23F2N7 and a molecular weight of 459.50 g/mol. Its IUPAC name is (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 135287606
• Molecular Formula: C25H23F2N7
• Molecular Weight: 459.50 g/mol
• Exact Mass: 459.20
• IUPAC Name: (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CCc1ncn(-c2nccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1
• InChI: InChI=1S/C25H23F2N7/c1-4-20-29-13-34(33-20)23-28-11-9-19(30-23)25-10-8-15(24(25,2)3)14-12-18(31-32-22(14)25)21-16(26)6-5-7-17(21)27/h5-7,9,11-13,15H,4,8,10H2,1-3H3/t15-,25+/m0/s1
• InChIKey: SKZWMIOQHNTVLM-ODCWNRFASA-N
• XLogP: 4.56
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 135287606) is (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-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 (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CCc1ncn(-c2nccc([C@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1.

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

The InChIKey is SKZWMIOQHNTVLM-ODCWNRFASA-N. The full InChI is InChI=1S/C25H23F2N7/c1-4-20-29-13-34(33-20)23-28-11-9-19(30-23)25-10-8-15(24(25,2)3)14-12-18(31-32-22(14)25)21-16(26)6-5-7-17(21)27/h5-7,9,11-13,15H,4,8,10H2,1-3H3/t15-,25+/m0/s1.

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

(1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-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 459.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,8R)-5-(2,6-difluorophenyl)-1-[2-(3-ethyl-1,2,4-triazol-1-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 135287606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).