5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one

C23H21F5N2O3S — CID 129219870

About 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one (PubChem CID 129219870) has the molecular formula C23H21F5N2O3S and a molecular weight of 500.49 g/mol. Its IUPAC name is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
• PubChem CID: 129219870
• Molecular Formula: C23H21F5N2O3S
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.12
• IUPAC Name: 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one
• SMILES: CC(C)(O)c1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12
• InChI: InChI=1S/C23H21F5N2O3S/c1-22(2,33)16-9-30(10-18(31)29-6-5-13(24)8-29)21(32)19-14(11-34-20(16)19)12-3-4-17(25)15(7-12)23(26,27)28/h3-4,7,9,11,13,33H,5-6,8,10H2,1-2H3
• InChIKey: ASOANVAGPPTPOR-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one?

The IUPAC name of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one (CID 129219870) is 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one.

What is the SMILES notation for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one?

The canonical SMILES for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one is CC(C)(O)c1cn(CC(=O)N2CCC(F)C2)c(=O)c2c(-c3ccc(F)c(C(F)(F)F)c3)csc12.

What is the InChIKey of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one?

The InChIKey is ASOANVAGPPTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N2O3S/c1-22(2,33)16-9-30(10-18(31)29-6-5-13(24)8-29)21(32)19-14(11-34-20(16)19)12-3-4-17(25)15(7-12)23(26,27)28/h3-4,7,9,11,13,33H,5-6,8,10H2,1-2H3.

What are the key properties of 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one?

5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one has a molecular weight of 500.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluoropyrrolidin-1-yl)-2-oxoethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-7-(2-hydroxypropan-2-yl)thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 129219870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).