(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C16H17F3N2O5S2 — CID 127023164

IUPAC(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C14H16N2O3S2.C2HF3O2/c17-13-5-8-16(21(18,19)14-2-1-9-20-14)12(13)10-11-3-6-15-7-4-11;3-2(4,5)1(6)7/h1-4,6-7,9,12-13,17H,5,8,10H2;(H,6,7)/t12-,13-;/m0./s1
InChIKeyKSPCGCZFDGPISD-QNTKWALQSA-N
MW438.45 g/mol
LogP2.14
Rot. Bonds4

About (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 127023164) has the molecular formula C16H17F3N2O5S2 and a molecular weight of 438.45 g/mol. Its IUPAC name is (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID127023164
Molecular FormulaC16H17F3N2O5S2
Molecular Weight438.45 g/mol
Exact Mass438.05
IUPAC Name(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccncc1
InChIInChI=1S/C14H16N2O3S2.C2HF3O2/c17-13-5-8-16(21(18,19)14-2-1-9-20-14)12(13)10-11-3-6-15-7-4-11;3-2(4,5)1(6)7/h1-4,6-7,9,12-13,17H,5,8,10H2;(H,6,7)/t12-,13-;/m0./s1
InChIKeyKSPCGCZFDGPISD-QNTKWALQSA-N
XLogP2.14
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(2S,3R)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 97391882
(2S,3R)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 97391922
4-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 97392032
3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine
CID 97470550
(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol
CID 97470785
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
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127022839
(2S,3R)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127023330
3-[[(2S,3S)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 127023332
3-[[(2S,3S)-3-(2-methoxyethoxy)-1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127023359
3-[[(2S,3R)-3-methoxy-1-thiophen-2-ylsulfonylpyrrolidin-2-yl]methyl]pyridine;2,2,2-trifluoroacetic acid
CID 127023519

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 127023164) is (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S(=O)(c1cccs1)N1CC[C@H](O)[C@@H]1Cc1ccncc1.
What is the InChIKey of (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is KSPCGCZFDGPISD-QNTKWALQSA-N. The full InChI is InChI=1S/C14H16N2O3S2.C2HF3O2/c17-13-5-8-16(21(18,19)14-2-1-9-20-14)12(13)10-11-3-6-15-7-4-11;3-2(4,5)1(6)7/h1-4,6-7,9,12-13,17H,5,8,10H2;(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(pyridin-4-ylmethyl)-1-thiophen-2-ylsulfonylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).