(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C15H20F3N5O5S — CID 155847317

About (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 155847317) has the molecular formula C15H20F3N5O5S and a molecular weight of 439.42 g/mol. Its IUPAC name is (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 155847317
• Molecular Formula: C15H20F3N5O5S
• Molecular Weight: 439.42 g/mol
• Exact Mass: 439.11
• IUPAC Name: (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: Cn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H19N5O3S.C2HF3O2/c1-16-8-13(14-9-16)22(20,21)18-4-3-12(19)11(18)5-10-6-15-17(2)7-10;3-2(4,5)1(6)7/h6-9,11-12,19H,3-5H2,1-2H3;(H,6,7)/t11-,12+;/m0./s1
• InChIKey: YMTZDKVEVKOLSX-ZVWHLABXSA-N
• XLogP: 0.15
• TPSA: 130.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.42
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 155847317) is (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is Cn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is YMTZDKVEVKOLSX-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H19N5O3S.C2HF3O2/c1-16-8-13(14-9-16)22(20,21)18-4-3-12(19)11(18)5-10-6-15-17(2)7-10;3-2(4,5)1(6)7/h6-9,11-12,19H,3-5H2,1-2H3;(H,6,7)/t11-,12+;/m0./s1.

What are the key properties of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid?

(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 439.42 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).