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

C21H30F6N4O5 — CID 155861719

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

(3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861719) has the molecular formula C21H30F6N4O5 and a molecular weight of 532.48 g/mol. Its IUPAC name is (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861719
• Molecular Formula: C21H30F6N4O5
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.21
• IUPAC Name: (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-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]2CCN3CC2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H28N4O.2C2HF3O2/c1-19-11-15(10-18-19)13-21-7-3-16-17(21)2-6-20(16)12-14-4-8-22-9-5-14;2*3-2(4,5)1(6)7/h10-11,14,16-17H,2-9,12-13H2,1H3;2*(H,6,7)/t16-,17+;;/m0../s1
• InChIKey: FKGKIDZKFUWPFP-UXHRTOHASA-N
• XLogP: 2.76
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155861719) is (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-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)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-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]2CCN3CC2CCOCC2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is FKGKIDZKFUWPFP-UXHRTOHASA-N. The full InChI is InChI=1S/C17H28N4O.2C2HF3O2/c1-19-11-15(10-18-19)13-21-7-3-16-17(21)2-6-20(16)12-14-4-8-22-9-5-14;2*3-2(4,5)1(6)7/h10-11,14,16-17H,2-9,12-13H2,1H3;2*(H,6,7)/t16-,17+;;/m0../s1.

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

(3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.48 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aS)-4-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).