4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

C16H22F3N5O5S — CID 127023125

IUPAC4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O3S.C2HF3O2/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11;3-2(4,5)1(6)7/h7-10,12-13H,4-6H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1
InChIKeyZCHLJSZOMNBOLQ-QNTKWALQSA-N
MW453.44 g/mol
LogP0.81
Rot. Bonds5

About 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid

4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (PubChem CID 127023125) has the molecular formula C16H22F3N5O5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
PubChem CID127023125
Molecular FormulaC16H22F3N5O5S
Molecular Weight453.44 g/mol
Exact Mass453.13
IUPAC Name4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O3S.C2HF3O2/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11;3-2(4,5)1(6)7/h7-10,12-13H,4-6H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1
InChIKeyZCHLJSZOMNBOLQ-QNTKWALQSA-N
XLogP0.81
TPSA119.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid (CID 127023125) is 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZCHLJSZOMNBOLQ-QNTKWALQSA-N. The full InChI is InChI=1S/C14H21N5O3S.C2HF3O2/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11;3-2(4,5)1(6)7/h7-10,12-13H,4-6H2,1-3H3;(H,6,7)/t12-,13-;/m0./s1.
What are the key properties of 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid?
4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 453.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3S)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).