[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

C16H18F3N3OS — CID 124613304

IUPAC[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)C1
InChIInChI=1S/C16H18F3N3OS/c1-9-11-3-4-12(16(17,18)19)21-14(11)24-13(9)15(23)22-6-5-10(8-22)7-20-2/h3-4,10,20H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyJIKAUSDFVBQWDU-JTQLQIEISA-N
MW357.40 g/mol
LogP3.31
Rot. Bonds3

About [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone

[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (PubChem CID 124613304) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
PubChem CID124613304
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)C1
InChIInChI=1S/C16H18F3N3OS/c1-9-11-3-4-12(16(17,18)19)21-14(11)24-13(9)15(23)22-6-5-10(8-22)7-20-2/h3-4,10,20H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyJIKAUSDFVBQWDU-JTQLQIEISA-N
XLogP3.31
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxamide
CID 55973061
(3S)-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
CID 99718237
N-(5-chloro-2-pyridinyl)-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxamide
CID 55931025
2-(4-fluorophenyl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 55657560
N-[2-(2-fluorophenyl)ethyl]-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-4-carboxamide
CID 55782419
3-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529258
(2R,3R)-2-methyl-1-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperidine-3-carboxylic acid
CID 122115521
[4-methoxy-2-(methoxymethyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541226
2-(1H-indol-3-yl)-1-[4-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 55809878
N-(4-aminocyclohexyl)-3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 119478747
(2-methylpiperazin-1-yl)-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone
CID 119473358
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone (CID 124613304) is [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is CNC[C@@H]1CCN(C(=O)c2sc3nc(C(F)(F)F)ccc3c2C)C1.
What is the InChIKey of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
The InChIKey is JIKAUSDFVBQWDU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18F3N3OS/c1-9-11-3-4-12(16(17,18)19)21-14(11)24-13(9)15(23)22-6-5-10(8-22)7-20-2/h3-4,10,20H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone?
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone has a molecular weight of 357.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[3-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 124613304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).