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

C24H21F2N7O2S — CID 139432039

About (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (PubChem CID 139432039) has the molecular formula C24H21F2N7O2S and a molecular weight of 509.54 g/mol. Its IUPAC name is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene
• PubChem CID: 139432039
• Molecular Formula: C24H21F2N7O2S
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.14
• IUPAC Name: (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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(S(C)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C24H21F2N7O2S/c1-23(2)14-7-9-24(23,18-8-10-27-21(29-18)33-12-28-22(32-33)36(3,34)35)20-13(14)11-17(30-31-20)19-15(25)5-4-6-16(19)26/h4-6,8,10-12,14H,7,9H2,1-3H3/t14-,24-/m0/s1
• InChIKey: YGCNWVBTDZUBON-BSEYFRJRSA-N
• XLogP: 3.40
• TPSA: 116.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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-methylsulfonyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene (CID 139432039) is (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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-methylsulfonyl-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-methylsulfonyl-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(S(C)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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 YGCNWVBTDZUBON-BSEYFRJRSA-N. The full InChI is InChI=1S/C24H21F2N7O2S/c1-23(2)14-7-9-24(23,18-8-10-27-21(29-18)33-12-28-22(32-33)36(3,34)35)20-13(14)11-17(30-31-20)19-15(25)5-4-6-16(19)26/h4-6,8,10-12,14H,7,9H2,1-3H3/t14-,24-/m0/s1.

What are the key properties of (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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-methylsulfonyl-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 509.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-1-[2-(3-methylsulfonyl-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 139432039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).