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(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid

C17H17F3N2O3S — CID 122115521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O3S/c1-8-10-5-6-12(17(18,19)20)21-14(10)26-13(8)15(23)22-7-3-4-11(9(22)2)16(24)25/h5-6,9,11H,3-4,7H2,1-2H3,(H,24,25)/t9-,11-/m1/s1
InChIKeyZAGLGBCCUQAFTB-MWLCHTKSSA-N
MW386.40 g/mol
LogP3.95
Rot. Bonds2

About (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 122115521) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
PubChem CID122115521
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)sc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C17H17F3N2O3S/c1-8-10-5-6-12(17(18,19)20)21-14(10)26-13(8)15(23)22-7-3-4-11(9(22)2)16(24)25/h5-6,9,11H,3-4,7H2,1-2H3,(H,24,25)/t9-,11-/m1/s1
InChIKeyZAGLGBCCUQAFTB-MWLCHTKSSA-N
XLogP3.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid (CID 122115521) is (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid is Cc1c(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)sc2nc(C(F)(F)F)ccc12.
What is the InChIKey of (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is ZAGLGBCCUQAFTB-MWLCHTKSSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-8-10-5-6-12(17(18,19)20)21-14(10)26-13(8)15(23)22-7-3-4-11(9(22)2)16(24)25/h5-6,9,11H,3-4,7H2,1-2H3,(H,24,25)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 386.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122115521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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