3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid

C16H16F3N3O4S — CID 146452936

IUPAC3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)c(C)c(OC3CCN(C(=O)O)C3)nc12
InChIInChI=1S/C16H16F3N3O4S/c1-7-10(16(17,18)19)12-11(9(6-27-12)13(23)20-2)21-14(7)26-8-3-4-22(5-8)15(24)25/h6,8H,3-5H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPAZGGWMOPPJEKA-UHFFFAOYSA-N
MW403.38 g/mol
LogP3.11
Rot. Bonds3

About 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid

3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid (PubChem CID 146452936) has the molecular formula C16H16F3N3O4S and a molecular weight of 403.38 g/mol. Its IUPAC name is 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid
PubChem CID146452936
Molecular FormulaC16H16F3N3O4S
Molecular Weight403.38 g/mol
Exact Mass403.08
IUPAC Name3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid
SMILESCNC(=O)c1csc2c(C(F)(F)F)c(C)c(OC3CCN(C(=O)O)C3)nc12
InChIInChI=1S/C16H16F3N3O4S/c1-7-10(16(17,18)19)12-11(9(6-27-12)13(23)20-2)21-14(7)26-8-3-4-22(5-8)15(24)25/h6,8H,3-5H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPAZGGWMOPPJEKA-UHFFFAOYSA-N
XLogP3.11
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylic acid
CID 146452907
1,3-difluoropropan-2-yl (3S)-3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylate
CID 150625349
[(1S)-1-cyclopropylethyl] 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146452822
3-[[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxymethyl]azetidine-1-carboxylic acid
CID 146453408
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-hydroxyazetidine-1-carboxylate
CID 146453431
[3-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxycyclobutyl] 3-(dimethylamino)azetidine-1-carboxylate
CID 156902048
2-propan-2-yloxyethyl 4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 146453054
5-[4-[1-(2,2-difluoroethyl)azetidin-3-yl]oxypiperidin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146453060
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 2-cyclopropylacetate;[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-cyclopropylpropanoate;2,2,2-trifluoroacetic acid;2-(trifluoromethoxy)ethyl (3S,4R)-3-fluoro-4-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate;2-(trifluoromethoxy)ethyl (2R,4R)-2-methyl-4-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate;2-(trifluoromethoxy)ethyl 4-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypiperidine-1-carboxylate
CID 158369727
5-(4-hydroxypiperidin-1-yl)-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
CID 146452749
(1-methylazetidin-3-yl) N-[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl]carbamate
CID 152712481
cyclopropyl 6-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 146453057

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid (CID 146452936) is 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid is CNC(=O)c1csc2c(C(F)(F)F)c(C)c(OC3CCN(C(=O)O)C3)nc12.
What is the InChIKey of 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid?
The InChIKey is PAZGGWMOPPJEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4S/c1-7-10(16(17,18)19)12-11(9(6-27-12)13(23)20-2)21-14(7)26-8-3-4-22(5-8)15(24)25/h6,8H,3-5H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid?
3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid has a molecular weight of 403.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]oxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 146452936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).