7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide

C28H25F5N2O4S — CID 155457561

About 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide

7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 155457561) has the molecular formula C28H25F5N2O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide
• PubChem CID: 155457561
• Molecular Formula: C28H25F5N2O4S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.15
• IUPAC Name: 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide
• SMILES: Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2sc(C(=O)NC(C)(C)C(F)(F)F)cc2c1=O
• InChI: InChI=1S/C28H25F5N2O4S/c1-26(2,38)14-6-8-20(39-21-9-7-15(29)11-19(21)30)16(10-14)18-13-35(5)25(37)17-12-22(40-23(17)18)24(36)34-27(3,4)28(31,32)33/h6-13,38H,1-5H3,(H,34,36)
• InChIKey: JWXASKGCYGLWOO-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 80.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide?

The IUPAC name of 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide (CID 155457561) is 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide is Cn1cc(-c2cc(C(C)(C)O)ccc2Oc2ccc(F)cc2F)c2sc(C(=O)NC(C)(C)C(F)(F)F)cc2c1=O.

What is the InChIKey of 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide?

The InChIKey is JWXASKGCYGLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O4S/c1-26(2,38)14-6-8-20(39-21-9-7-15(29)11-19(21)30)16(10-14)18-13-35(5)25(37)17-12-22(40-23(17)18)24(36)34-27(3,4)28(31,32)33/h6-13,38H,1-5H3,(H,34,36).

What are the key properties of 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide?

7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 580.58 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(2,4-difluorophenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-5-methyl-4-oxo-N-(1,1,1-trifluoro-2-methylpropan-2-yl)thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 155457561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).