[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate

C22H25F3N2O5S — CID 58703077

About [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate

[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate (PubChem CID 58703077) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate
• PubChem CID: 58703077
• Molecular Formula: C22H25F3N2O5S
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.14
• IUPAC Name: [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate
• SMILES: CC[C@@H](COS(C)(=O)=O)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21
• InChI: InChI=1S/C22H25F3N2O5S/c1-6-15(12-31-33(5,28)29)27-11-14(3)21-18(27)9-13(2)20(26-21)17-8-7-16(10-19(17)30-4)32-22(23,24)25/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1
• InChIKey: VKGAXMRRNWGUFM-HNNXBMFYSA-N
• XLogP: 5.15
• TPSA: 79.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate?

The IUPAC name of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate (CID 58703077) is [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate?

The canonical SMILES for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate is CC[C@@H](COS(C)(=O)=O)n1cc(C)c2nc(-c3ccc(OC(F)(F)F)cc3OC)c(C)cc21.

What is the InChIKey of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate?

The InChIKey is VKGAXMRRNWGUFM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F3N2O5S/c1-6-15(12-31-33(5,28)29)27-11-14(3)21-18(27)9-13(2)20(26-21)17-8-7-16(10-19(17)30-4)32-22(23,24)25/h7-11,15H,6,12H2,1-5H3/t15-/m0/s1.

What are the key properties of [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate?

[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate has a molecular weight of 486.51 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate is sourced from PubChem (CID 58703077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).