2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid

C19H15F5N4O4S — CID 123416083

About 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid

2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid (PubChem CID 123416083) has the molecular formula C19H15F5N4O4S and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid
• PubChem CID: 123416083
• Molecular Formula: C19H15F5N4O4S
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.07
• IUPAC Name: 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid
• SMILES: CC(O)(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2)c1ncccc1C(=O)O
• InChI: InChI=1S/C19H15F5N4O4S/c1-17(31,12-9(15(29)30)3-2-6-25-12)27-14-11(13-26-16(28-32-13)19(22,23)24)8-4-5-18(20,21)7-10(8)33-14/h2-3,6,27,31H,4-5,7H2,1H3,(H,29,30)
• InChIKey: YTLUGKNSVAITHL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid (CID 123416083) is 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid is CC(O)(Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2)c1ncccc1C(=O)O.

What is the InChIKey of 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid?

The InChIKey is YTLUGKNSVAITHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N4O4S/c1-17(31,12-9(15(29)30)3-2-6-25-12)27-14-11(13-26-16(28-32-13)19(22,23)24)8-4-5-18(20,21)7-10(8)33-14/h2-3,6,27,31H,4-5,7H2,1H3,(H,29,30).

What are the key properties of 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid?

2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid has a molecular weight of 490.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]amino]-1-hydroxyethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123416083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).