(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)

C19H25F9N4O7 — CID 127022349

About (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)

(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022349) has the molecular formula C19H25F9N4O7 and a molecular weight of 592.41 g/mol. Its IUPAC name is (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022349
• Molecular Formula: C19H25F9N4O7
• Molecular Weight: 592.41 g/mol
• Exact Mass: 592.16
• IUPAC Name: (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H22N4O.3C2HF3O2/c1-15(2)12-7-17(13-9-18-8-11(12)13)6-10-4-14-16(3)5-10;3*3-2(4,5)1(6)7/h4-5,11-13H,6-9H2,1-3H3;3*(H,6,7)/t11-,12-,13-;;;/m1.../s1
• InChIKey: AXUDREFIALEKMG-QQAVRSNOSA-N
• XLogP: 2.08
• TPSA: 145.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.41
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 127022349) is (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2COC[C@H]12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is AXUDREFIALEKMG-QQAVRSNOSA-N. The full InChI is InChI=1S/C13H22N4O.3C2HF3O2/c1-15(2)12-7-17(13-9-18-8-11(12)13)6-10-4-14-16(3)5-10;3*3-2(4,5)1(6)7/h4-5,11-13H,6-9H2,1-3H3;3*(H,6,7)/t11-,12-,13-;;;/m1.../s1.

What are the key properties of (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid)?

(3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 592.41 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,6aS)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).