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

C28H25F5N6 — CID 161273749

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 161273749) has the molecular formula C28H25F5N6 and a molecular weight of 540.54 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene.

Molecular Properties

• Compound Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 161273749
• Molecular Formula: C28H25F5N6
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.21
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: C[C@@H](Cn1ccc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1)C(F)(F)F
• InChI: InChI=1S/C28H25F5N6/c1-15(28(31,32)33)14-39-10-8-20(38-39)22-12-34-13-23(35-22)27-9-7-17(26(27,2)3)16-11-21(36-37-25(16)27)24-18(29)5-4-6-19(24)30/h4-6,8,10-13,15,17H,7,9,14H2,1-3H3/t15-,17-,27-/m0/s1
• InChIKey: XVUCZSCTMCFMEQ-MCGQKYITSA-N
• XLogP: 6.48
• TPSA: 69.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	6.48
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)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 161273749) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-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)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene?

The canonical SMILES for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is C[C@@H](Cn1ccc(-c2cncc([C@@]34CC[C@@H](c5cc(-c6c(F)cccc6F)nnc53)C4(C)C)n2)n1)C(F)(F)F.

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

The InChIKey is XVUCZSCTMCFMEQ-MCGQKYITSA-N. The full InChI is InChI=1S/C28H25F5N6/c1-15(28(31,32)33)14-39-10-8-20(38-39)22-12-34-13-23(35-22)27-9-7-17(26(27,2)3)16-11-21(36-37-25(16)27)24-18(29)5-4-6-19(24)30/h4-6,8,10-13,15,17H,7,9,14H2,1-3H3/t15-,17-,27-/m0/s1.

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 540.54 g/mol, XLogP of 6.48, 5 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)-11,11-dimethyl-1-[6-[1-[(2S)-3,3,3-trifluoro-2-methylpropyl]pyrazol-3-yl]pyrazin-2-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 161273749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).