(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C19H26F6N4O5 — CID 155823560

About (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823560) has the molecular formula C19H26F6N4O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823560
• Molecular Formula: C19H26F6N4O5
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.18
• IUPAC Name: (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O.2C2HF3O2/c1-17-9-12(8-16-17)10-18-5-2-15-14(18)3-6-19(15)13-4-7-20-11-13;2*3-2(4,5)1(6)7/h8-9,13-15H,2-7,10-11H2,1H3;2*(H,6,7)/t13?,14-,15+;;/m0../s1
• InChIKey: DZIFFOXYBCZTHX-YKRDMAOOSA-N
• XLogP: 2.12
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823560) is (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C2CCOC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DZIFFOXYBCZTHX-YKRDMAOOSA-N. The full InChI is InChI=1S/C15H24N4O.2C2HF3O2/c1-17-9-12(8-16-17)10-18-5-2-15-14(18)3-6-19(15)13-4-7-20-11-13;2*3-2(4,5)1(6)7/h8-9,13-15H,2-7,10-11H2,1H3;2*(H,6,7)/t13?,14-,15+;;/m0../s1.

What are the key properties of (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 504.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).