(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C21H26F6N4O5 — CID 155864196

About (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864196) has the molecular formula C21H26F6N4O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864196
• Molecular Formula: C21H26F6N4O5
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.18
• IUPAC Name: (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2CC[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N4O.2C2HF3O2/c1-19-7-15(6-18-19)9-20-4-2-16-10-21(12-17(16)11-20)8-14-3-5-22-13-14;2*3-2(4,5)1(6)7/h3,5-7,13,16-17H,2,4,8-12H2,1H3;2*(H,6,7)/t16-,17+;;/m1../s1
• InChIKey: PDNMEUXBISRKKF-LWPKXAGOSA-N
• XLogP: 3.23
• TPSA: 112.04 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	528.45
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155864196) is (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CC[C@@H]3CN(Cc4ccoc4)C[C@@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PDNMEUXBISRKKF-LWPKXAGOSA-N. The full InChI is InChI=1S/C17H24N4O.2C2HF3O2/c1-19-7-15(6-18-19)9-20-4-2-16-10-21(12-17(16)11-20)8-14-3-5-22-13-14;2*3-2(4,5)1(6)7/h3,5-7,13,16-17H,2,4,8-12H2,1H3;2*(H,6,7)/t16-,17+;;/m1../s1.

What are the key properties of (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.45 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-2-(furan-3-ylmethyl)-5-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).