3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

C20H17FN4O3S — CID 22269335

IUPAC3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(C(=O)O)c(N)c23)cc1F
InChIInChI=1S/C20H17FN4O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(25-5-3-12(26)4-6-25)24-19-16(13)17(23)18(29-19)20(27)28/h1-2,7-8,12,26H,3-6,23H2,(H,27,28)
InChIKeyCALRSMLLCVCAHY-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.22
Rot. Bonds3

About 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid

3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269335) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22269335
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESN#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(C(=O)O)c(N)c23)cc1F
InChIInChI=1S/C20H17FN4O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(25-5-3-12(26)4-6-25)24-19-16(13)17(23)18(29-19)20(27)28/h1-2,7-8,12,26H,3-6,23H2,(H,27,28)
InChIKeyCALRSMLLCVCAHY-UHFFFAOYSA-N
XLogP3.22
TPSA123.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Related Compounds

[3-amino-6-(4-aminopiperidin-1-yl)-4-(4-cyano-3-fluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
CID 69132118
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)-4-[3-fluoro-4-(methyliminomethyl)phenyl]thieno[2,3-b]pyridine-2-carboxamide
CID 142840255
3-amino-6-(4-aminopiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269198
3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23400967
3-amino-6-(4-aminopiperidin-1-yl)-4-[(E)-2-(4-methylphenyl)ethenyl]thieno[2,3-b]pyridine-2-carboxylic acid
CID 22278563
3-amino-6-(4-hydroxypiperidin-1-yl)-4-propan-2-yloxythieno[2,3-b]pyridine-2-carboxamide
CID 10450537
4-[2-amino-6-(azepan-1-yl)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504496
3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
CID 22269131
3-amino-6-[(3R)-3-aminopyrrolidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 142776840
3-amino-6-[(3S)-3-aminopyrrolidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23400853
2-[4-(4-cyano-3-fluorophenyl)-6-piperidin-1-ylpyrimidin-2-yl]acetamide
CID 91595542

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid (CID 22269335) is 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid is N#Cc1ccc(-c2cc(N3CCC(O)CC3)nc3sc(C(=O)O)c(N)c23)cc1F.
What is the InChIKey of 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is CALRSMLLCVCAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-14-7-10(1-2-11(14)9-22)13-8-15(25-5-3-12(26)4-6-25)24-19-16(13)17(23)18(29-19)20(27)28/h1-2,7-8,12,26H,3-6,23H2,(H,27,28).
What are the key properties of 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-cyano-3-fluorophenyl)-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).