3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

C17H19F3N2O5S2 — CID 127023332

IUPAC3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(=O)(=O)c2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O3S2.C2HF3O2/c1-20-14-6-8-17(22(18,19)15-5-3-9-21-15)13(14)10-12-4-2-7-16-11-12;3-2(4,5)1(6)7/h2-5,7,9,11,13-14H,6,8,10H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyNDXVOFJIIILWQS-IODNYQNNSA-N
MW452.48 g/mol
LogP2.80
Rot. Bonds5

About 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid

3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127023332) has the molecular formula C17H19F3N2O5S2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127023332
Molecular FormulaC17H19F3N2O5S2
Molecular Weight452.48 g/mol
Exact Mass452.07
IUPAC Name3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(=O)(=O)c2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H18N2O3S2.C2HF3O2/c1-20-14-6-8-17(22(18,19)15-5-3-9-21-15)13(14)10-12-4-2-7-16-11-12;3-2(4,5)1(6)7/h2-5,7,9,11,13-14H,6,8,10H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyNDXVOFJIIILWQS-IODNYQNNSA-N
XLogP2.80
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid (CID 127023332) is 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(S(=O)(=O)c2cccs2)[C@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is NDXVOFJIIILWQS-IODNYQNNSA-N. The full InChI is InChI=1S/C15H18N2O3S2.C2HF3O2/c1-20-14-6-8-17(22(18,19)15-5-3-9-21-15)13(14)10-12-4-2-7-16-11-12;3-2(4,5)1(6)7/h2-5,7,9,11,13-14H,6,8,10H2,1H3;(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid?
3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 452.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).