3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

C16H19F3N4O3S — CID 22269131

IUPAC3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2nc(N3CCC(NCCO)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H19F3N4O3S/c17-16(18,19)9-7-10(23-4-1-8(2-5-23)21-3-6-24)22-14-11(9)12(20)13(27-14)15(25)26/h7-8,21,24H,1-6,20H2,(H,25,26)
InChIKeyVWPZHFLPJBWRDZ-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.15
Rot. Bonds5

About 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269131) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22269131
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESNc1c(C(=O)O)sc2nc(N3CCC(NCCO)CC3)cc(C(F)(F)F)c12
InChIInChI=1S/C16H19F3N4O3S/c17-16(18,19)9-7-10(23-4-1-8(2-5-23)21-3-6-24)22-14-11(9)12(20)13(27-14)15(25)26/h7-8,21,24H,1-6,20H2,(H,25,26)
InChIKeyVWPZHFLPJBWRDZ-UHFFFAOYSA-N
XLogP2.15
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400958
3-amino-6-[4-[[2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23586315
3-amino-6-cyclopropyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 3648617
3-amino-6-[4-[[2-hydroxy-2-(4-pyridin-3-ylphenyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23586332
3-amino-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269207
3-amino-6-(4-aminopiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269198
3-amino-6-[4-(methylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonitrile;formamide
CID 90884684
3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278562
3-amino-4-(1,1-difluoropropyl)-6-(4-methylsulfanylpiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 143596065
3-amino-6-[4-(dimethylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278580
3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269074
3-amino-6-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 712459

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (CID 22269131) is 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is Nc1c(C(=O)O)sc2nc(N3CCC(NCCO)CC3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is VWPZHFLPJBWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c17-16(18,19)9-7-10(23-4-1-8(2-5-23)21-3-6-24)22-14-11(9)12(20)13(27-14)15(25)26/h7-8,21,24H,1-6,20H2,(H,25,26).
What are the key properties of 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 404.41 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).