(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H21F7N4O6 — CID 155831595

About (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831595) has the molecular formula C21H21F7N4O6 and a molecular weight of 558.41 g/mol. Its IUPAC name is (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831595
• Molecular Formula: C21H21F7N4O6
• Molecular Weight: 558.41 g/mol
• Exact Mass: 558.13
• IUPAC Name: (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2C[C@@H]3COC[C@]3(COCc3ccccn3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H19FN4O2.2C2HF3O2/c18-14-5-20-16(21-6-14)22-7-13-8-23-11-17(13,10-22)12-24-9-15-3-1-2-4-19-15;2*3-2(4,5)1(6)7/h1-6,13H,7-12H2;2*(H,6,7)/t13-,17+;;/m1../s1
• InChIKey: LVMDSIIGRPWZNW-RNGRVWPKSA-N
• XLogP: 2.95
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.41
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831595) is (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2C[C@@H]3COC[C@]3(COCc3ccccn3)C2)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LVMDSIIGRPWZNW-RNGRVWPKSA-N. The full InChI is InChI=1S/C17H19FN4O2.2C2HF3O2/c18-14-5-20-16(21-6-14)22-7-13-8-23-11-17(13,10-22)12-24-9-15-3-1-2-4-19-15;2*3-2(4,5)1(6)7/h1-6,13H,7-12H2;2*(H,6,7)/t13-,17+;;/m1../s1.

What are the key properties of (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.41 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).