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

C18H11F5N4O4S — CID 118158564

IUPAC2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2
InChIInChI=1S/C18H11F5N4O4S/c19-17(20)4-3-7-9(6-17)32-14(10(7)13-26-16(27-31-13)18(21,22)23)25-12(28)11-8(15(29)30)2-1-5-24-11/h1-2,5H,3-4,6H2,(H,25,28)(H,29,30)
InChIKeyYNBAXZUFYPEPID-UHFFFAOYSA-N
MW474.37 g/mol
LogP4.29
Rot. Bonds4

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

2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 118158564) has the molecular formula C18H11F5N4O4S and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID118158564
Molecular FormulaC18H11F5N4O4S
Molecular Weight474.37 g/mol
Exact Mass474.04
IUPAC Name2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2
InChIInChI=1S/C18H11F5N4O4S/c19-17(20)4-3-7-9(6-17)32-14(10(7)13-26-16(27-31-13)18(21,22)23)25-12(28)11-8(15(29)30)2-1-5-24-11/h1-2,5H,3-4,6H2,(H,25,28)(H,29,30)
InChIKeyYNBAXZUFYPEPID-UHFFFAOYSA-N
XLogP4.29
TPSA118.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid (CID 118158564) is 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1C(=O)Nc1sc2c(c1-c1nc(C(F)(F)F)no1)CCC(F)(F)C2.
What is the InChIKey of 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is YNBAXZUFYPEPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O4S/c19-17(20)4-3-7-9(6-17)32-14(10(7)13-26-16(27-31-13)18(21,22)23)25-12(28)11-8(15(29)30)2-1-5-24-11/h1-2,5H,3-4,6H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid?
2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 474.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,6-difluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-5,7-dihydro-4H-1-benzothiophen-2-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118158564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).