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

C22H30F6N6O5 — CID 155851294

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

4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155851294) has the molecular formula C22H30F6N6O5 and a molecular weight of 572.51 g/mol. Its IUPAC name is 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155851294
• Molecular Formula: C22H30F6N6O5
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.22
• IUPAC Name: 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N6O.2C2HF3O2/c1-21-6-4-19-18(21)14-24-5-3-16(23-7-9-25-10-8-23)17(24)11-15-12-20-22(2)13-15;2*3-2(4,5)1(6)7/h4,6,12-13,16-17H,3,5,7-11,14H2,1-2H3;2*(H,6,7)/t16-,17+;;/m1../s1
• InChIKey: CKZOWEYEUQUVKB-LWPKXAGOSA-N
• XLogP: 1.94
• TPSA: 125.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) (CID 155851294) is 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccn2C)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is CKZOWEYEUQUVKB-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H28N6O.2C2HF3O2/c1-21-6-4-19-18(21)14-24-5-3-16(23-7-9-25-10-8-23)17(24)11-15-12-20-22(2)13-15;2*3-2(4,5)1(6)7/h4,6,12-13,16-17H,3,5,7-11,14H2,1-2H3;2*(H,6,7)/t16-,17+;;/m1../s1.

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

4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.51 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).