3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

C23H27F3N4O3S — CID 174186112

About 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid

3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (PubChem CID 174186112) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• PubChem CID: 174186112
• Molecular Formula: C23H27F3N4O3S
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.18
• IUPAC Name: 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid
• SMILES: CN(C)C1CCN(Cc2cc(NC(=O)c3csc4c3CCN(C(=O)O)C4)cc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C23H27F3N4O3S/c1-28(2)17-3-5-29(11-17)10-14-7-15(23(24,25)26)9-16(8-14)27-21(31)19-13-34-20-12-30(22(32)33)6-4-18(19)20/h7-9,13,17H,3-6,10-12H2,1-2H3,(H,27,31)(H,32,33)
• InChIKey: FPXYLCAJCHIXOW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The IUPAC name of 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid (CID 174186112) is 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The canonical SMILES for 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is CN(C)C1CCN(Cc2cc(NC(=O)c3csc4c3CCN(C(=O)O)C4)cc(C(F)(F)F)c2)C1.

What is the InChIKey of 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

The InChIKey is FPXYLCAJCHIXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c1-28(2)17-3-5-29(11-17)10-14-7-15(23(24,25)26)9-16(8-14)27-21(31)19-13-34-20-12-30(22(32)33)6-4-18(19)20/h7-9,13,17H,3-6,10-12H2,1-2H3,(H,27,31)(H,32,33).

What are the key properties of 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid?

3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid has a molecular weight of 496.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]carbamoyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 174186112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).