1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide

C25H27F6N3O3S — CID 169304901

About 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide

1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide (PubChem CID 169304901) has the molecular formula C25H27F6N3O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide.

Molecular Properties

• Compound Name: 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide
• PubChem CID: 169304901
• Molecular Formula: C25H27F6N3O3S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.17
• IUPAC Name: 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide
• SMILES: COC(C)(C)Cn1cc(C(C(F)(F)F)C2(S(N)(=O)=O)CCC2)c2ccc(-c3ccccc3C(F)(F)F)nc21
• InChI: InChI=1S/C25H27F6N3O3S/c1-22(2,37-3)14-34-13-17(20(25(29,30)31)23(11-6-12-23)38(32,35)36)15-9-10-19(33-21(15)34)16-7-4-5-8-18(16)24(26,27)28/h4-5,7-10,13,20H,6,11-12,14H2,1-3H3,(H2,32,35,36)
• InChIKey: OYLOLPYVPXPVCQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 87.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide?

The IUPAC name of 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide (CID 169304901) is 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide.

What is the SMILES notation for 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide?

The canonical SMILES for 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide is COC(C)(C)Cn1cc(C(C(F)(F)F)C2(S(N)(=O)=O)CCC2)c2ccc(-c3ccccc3C(F)(F)F)nc21.

What is the InChIKey of 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide?

The InChIKey is OYLOLPYVPXPVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O3S/c1-22(2,37-3)14-34-13-17(20(25(29,30)31)23(11-6-12-23)38(32,35)36)15-9-10-19(33-21(15)34)16-7-4-5-8-18(16)24(26,27)28/h4-5,7-10,13,20H,6,11-12,14H2,1-3H3,(H2,32,35,36).

What are the key properties of 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide?

1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide has a molecular weight of 563.56 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,2,2-trifluoro-1-[1-(2-methoxy-2-methylpropyl)-6-[2-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]ethyl]cyclobutane-1-sulfonamide is sourced from PubChem (CID 169304901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).