(2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

C22H32F6N6O4 — CID 155839133

About (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)

(2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155839133) has the molecular formula C22H32F6N6O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155839133
• Molecular Formula: C22H32F6N6O4
• Molecular Weight: 558.52 g/mol
• Exact Mass: 558.24
• IUPAC Name: (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)[C@@H]1CCN(Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H30N6.2C2HF3O2/c1-14(2)23(5)17-6-7-24(13-16-10-20-22(4)12-16)18(17)8-15-9-19-21(3)11-15;2*3-2(4,5)1(6)7/h9-12,14,17-18H,6-8,13H2,1-5H3;2*(H,6,7)/t17-,18+;;/m1../s1
• InChIKey: FJDFMUMZDIRBJL-WCRQIBMVSA-N
• XLogP: 2.95
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.52
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) (CID 155839133) is (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@@H]1CCN(Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FJDFMUMZDIRBJL-WCRQIBMVSA-N. The full InChI is InChI=1S/C18H30N6.2C2HF3O2/c1-14(2)23(5)17-6-7-24(13-16-10-20-22(4)12-16)18(17)8-15-9-19-21(3)11-15;2*3-2(4,5)1(6)7/h9-12,14,17-18H,6-8,13H2,1-5H3;2*(H,6,7)/t17-,18+;;/m1../s1.

What are the key properties of (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)?

(2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-methyl-1,2-bis[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155839133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).