4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one

C29H27F3N2O4S — CID 170335343

About 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one

4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one (PubChem CID 170335343) has the molecular formula C29H27F3N2O4S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one.

Molecular Properties

• Compound Name: 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one
• PubChem CID: 170335343
• Molecular Formula: C29H27F3N2O4S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.16
• IUPAC Name: 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one
• SMILES: Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)N3CCC(C)(F)C3)sc2c1=O
• InChI: InChI=1S/C29H27F3N2O4S/c1-28(2,37)16-5-7-22(38-23-8-6-17(30)12-21(23)31)18(11-16)20-14-33(4)27(36)25-19(20)13-24(39-25)26(35)34-10-9-29(3,32)15-34/h5-8,11-14,37H,9-10,15H2,1-4H3
• InChIKey: FPPJQLPCHWZFSN-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one?

The IUPAC name of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one (CID 170335343) is 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one.

What is the SMILES notation for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one?

The canonical SMILES for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one is Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2cc(C(=O)N3CCC(C)(F)C3)sc2c1=O.

What is the InChIKey of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one?

The InChIKey is FPPJQLPCHWZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4S/c1-28(2,37)16-5-7-22(38-23-8-6-17(30)12-21(23)31)18(11-16)20-14-33(4)27(36)25-19(20)13-24(39-25)26(35)34-10-9-29(3,32)15-34/h5-8,11-14,37H,9-10,15H2,1-4H3.

What are the key properties of 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one?

4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one has a molecular weight of 556.61 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-2-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-6-methylthieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 170335343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).