1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C19H21F3N2O4S — CID 155848815

IUPAC1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c1-21-16-6-8-19(17(20)11-14-5-3-9-22-14)15(16)10-13-4-2-7-18-12-13;3-2(4,5)1(6)7/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyHMNBELCEKIFXJY-MOGJOVFKSA-N
MW430.45 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155848815) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155848815
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O2S.C2HF3O2/c1-21-16-6-8-19(17(20)11-14-5-3-9-22-14)15(16)10-13-4-2-7-18-12-13;3-2(4,5)1(6)7/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3;(H,6,7)/t15-,16-;/m0./s1
InChIKeyHMNBELCEKIFXJY-MOGJOVFKSA-N
XLogP3.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-pyridin-3-yl-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)propanamide
CID 46991816
1-[(2S,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 97470211
4-[[(2S,3R)-3-methoxy-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470361
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470571
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine
CID 97470573
[(2S,3S)-3-(2-methoxyethoxy)-2-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 97470827
3-Pyridin-3-yl-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745888
3-Pyridin-3-yl-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745890
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747067
N-methyl-N-(pyridin-4-ylmethyl)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747229
2-(4-fluorophenyl)-1-[(2R,3R)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 127021440
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022839

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155848815) is 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(C(=O)Cc2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HMNBELCEKIFXJY-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H20N2O2S.C2HF3O2/c1-21-16-6-8-19(17(20)11-14-5-3-9-22-14)15(16)10-13-4-2-7-18-12-13;3-2(4,5)1(6)7/h2-5,7,9,12,15-16H,6,8,10-11H2,1H3;(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-methoxy-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).