4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid

C23H21F3N6O2S — CID 91091584

IUPAC4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)12-31-7-5-15(6-8-31)14-1-3-17(4-2-14)30-20-21-28-13-29-32(21)18(10-27-20)16-9-19(22(33)34)35-11-16/h1-4,9-11,13,15H,5-8,12H2,(H,27,30)(H,33,34)
InChIKeyAHMHYVIPXVLMLM-UHFFFAOYSA-N
MW502.52 g/mol
LogP5.04
Rot. Bonds6

About 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid

4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid (PubChem CID 91091584) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid
PubChem CID91091584
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2cnc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)12-31-7-5-15(6-8-31)14-1-3-17(4-2-14)30-20-21-28-13-29-32(21)18(10-27-20)16-9-19(22(33)34)35-11-16/h1-4,9-11,13,15H,5-8,12H2,(H,27,30)(H,33,34)
InChIKeyAHMHYVIPXVLMLM-UHFFFAOYSA-N
XLogP5.04
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.52
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid (CID 91091584) is 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid is O=C(O)c1cc(-c2cnc(Nc3ccc(C4CCN(CC(F)(F)F)CC4)cc3)c3ncnn23)cs1.
What is the InChIKey of 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is AHMHYVIPXVLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c24-23(25,26)12-31-7-5-15(6-8-31)14-1-3-17(4-2-14)30-20-21-28-13-29-32(21)18(10-27-20)16-9-19(22(33)34)35-11-16/h1-4,9-11,13,15H,5-8,12H2,(H,27,30)(H,33,34).
What are the key properties of 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid?
4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 502.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-[1,2,4]triazolo[1,5-a]pyrazin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91091584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).