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

C20H20F6N4O6 — CID 127021995

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

(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021995) has the molecular formula C20H20F6N4O6 and a molecular weight of 526.39 g/mol. Its IUPAC name is (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127021995
• Molecular Formula: C20H20F6N4O6
• Molecular Weight: 526.39 g/mol
• Exact Mass: 526.13
• IUPAC Name: (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)nc1
• InChI: InChI=1S/C16H18N4O2.2C2HF3O2/c1-2-5-17-14(4-1)22-12-16-10-20(8-13(16)9-21-11-16)15-18-6-3-7-19-15;2*3-2(4,5)1(6)7/h1-7,13H,8-12H2;2*(H,6,7)/t13-,16+;;/m1../s1
• InChIKey: PAQMXMXDZXBFNQ-QUHUPCLFSA-N
• XLogP: 2.67
• TPSA: 134.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.39
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127021995) is (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-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)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(OC[C@]23COC[C@H]2CN(c2ncccn2)C3)nc1.

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

The InChIKey is PAQMXMXDZXBFNQ-QUHUPCLFSA-N. The full InChI is InChI=1S/C16H18N4O2.2C2HF3O2/c1-2-5-17-14(4-1)22-12-16-10-20(8-13(16)9-21-11-16)15-18-6-3-7-19-15;2*3-2(4,5)1(6)7/h1-7,13H,8-12H2;2*(H,6,7)/t13-,16+;;/m1../s1.

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

(3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 526.39 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-3a-(pyridin-2-yloxymethyl)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).