3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H25F3N4O3 — CID 155836722

About 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155836722) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 155836722
• Molecular Formula: C22H25F3N4O3
• Molecular Weight: 450.46 g/mol
• Exact Mass: 450.19
• IUPAC Name: 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: C=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H24N4O.C2HF3O2/c1-3-9-25-20-7-8-24(15-17-6-4-5-16(10-17)12-21)19(20)11-18-13-22-23(2)14-18;3-2(4,5)1(6)7/h3-6,10,13-14,19-20H,1,7-9,11,15H2,2H3;(H,6,7)/t19-,20+;/m0./s1
• InChIKey: GOYGVOUJIGVYJV-CMXBXVFLSA-N
• XLogP: 3.31
• TPSA: 91.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.46
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 155836722) is 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CCN(Cc2cccc(C#N)c2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is GOYGVOUJIGVYJV-CMXBXVFLSA-N. The full InChI is InChI=1S/C20H24N4O.C2HF3O2/c1-3-9-25-20-7-8-24(15-17-6-4-5-16(10-17)12-21)19(20)11-18-13-22-23(2)14-18;3-2(4,5)1(6)7/h3-6,10,13-14,19-20H,1,7-9,11,15H2,2H3;(H,6,7)/t19-,20+;/m0./s1.

What are the key properties of 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?

3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).