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

C24H18F5N7 — CID 135296042

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 135296042) has the molecular formula C24H18F5N7 and a molecular weight of 499.45 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-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-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 135296042
• Molecular Formula: C24H18F5N7
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.15
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• SMILES: CC1(C)[C@H]2CC[C@]1(c1ccnc(-n3cnc(C(F)(F)F)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C24H18F5N7/c1-22(2)13-6-8-23(22,17-7-9-30-21(32-17)36-11-31-20(35-36)24(27,28)29)19-12(13)10-16(33-34-19)18-14(25)4-3-5-15(18)26/h3-5,7,9-11,13H,6,8H2,1-2H3/t13-,23-/m0/s1
• InChIKey: AXWMJOAABHTRJK-NPMABZOXSA-N
• XLogP: 5.01
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-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-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 135296042) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-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-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-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-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is CC1(C)[C@H]2CC[C@]1(c1ccnc(-n3cnc(C(F)(F)F)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

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

The InChIKey is AXWMJOAABHTRJK-NPMABZOXSA-N. The full InChI is InChI=1S/C24H18F5N7/c1-22(2)13-6-8-23(22,17-7-9-30-21(32-17)36-11-31-20(35-36)24(27,28)29)19-12(13)10-16(33-34-19)18-14(25)4-3-5-15(18)26/h3-5,7,9-11,13H,6,8H2,1-2H3/t13-,23-/m0/s1.

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

(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene has a molecular weight of 499.45 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene is sourced from PubChem (CID 135296042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).