1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide

C25H23F2N7O2S — CID 139440381

About 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide

1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide (PubChem CID 139440381) has the molecular formula C25H23F2N7O2S and a molecular weight of 523.57 g/mol. Its IUPAC name is 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide.

Molecular Properties

• Compound Name: 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide
• PubChem CID: 139440381
• Molecular Formula: C25H23F2N7O2S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide
• SMILES: CC1(C)C[C@H]2CC[C@]1(c1ccnc(-n3ccc(S(N)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C25H23F2N7O2S/c1-24(2)13-14-6-9-25(24,19-7-10-29-23(30-19)34-11-8-20(33-34)37(28,35)36)22-15(14)12-18(31-32-22)21-16(26)4-3-5-17(21)27/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3,(H2,28,35,36)/t14-,25+/m1/s1
• InChIKey: KYSOQYIDGCOPTB-PWECECGKSA-N
• XLogP: 3.64
• TPSA: 129.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide?

The IUPAC name of 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide (CID 139440381) is 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide.

What is the SMILES notation for 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide?

The canonical SMILES for 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide is CC1(C)C[C@H]2CC[C@]1(c1ccnc(-n3ccc(S(N)(=O)=O)n3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide?

The InChIKey is KYSOQYIDGCOPTB-PWECECGKSA-N. The full InChI is InChI=1S/C25H23F2N7O2S/c1-24(2)13-14-6-9-25(24,19-7-10-29-23(30-19)34-11-8-20(33-34)37(28,35)36)22-15(14)12-18(31-32-22)21-16(26)4-3-5-17(21)27/h3-5,7-8,10-12,14H,6,9,13H2,1-2H3,(H2,28,35,36)/t14-,25+/m1/s1.

What are the key properties of 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide?

1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide has a molecular weight of 523.57 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(1S,8R)-5-(2,6-difluorophenyl)-10,10-dimethyl-3,4-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrazole-3-sulfonamide is sourced from PubChem (CID 139440381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).