(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6 — CID 155835297

About (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835297) has the molecular formula C21H24F6N4O6 and a molecular weight of 542.43 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835297
• Molecular Formula: C21H24F6N4O6
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.16
• IUPAC Name: (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2C[C@@H](Oc3cccnc3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4O2.2C2HF3O2/c1-20-10-13(8-19-20)11-21-12-16(17-15(21)5-3-7-22-17)23-14-4-2-6-18-9-14;2*3-2(4,5)1(6)7/h2,4,6,8-10,15-17H,3,5,7,11-12H2,1H3;2*(H,6,7)/t15-,16-,17+;;/m1../s1
• InChIKey: GLEYSJCOYIANGD-HREQYLLUSA-N
• XLogP: 2.89
• TPSA: 127.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155835297) is (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@@H](Oc3cccnc3)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GLEYSJCOYIANGD-HREQYLLUSA-N. The full InChI is InChI=1S/C17H22N4O2.2C2HF3O2/c1-20-10-13(8-19-20)11-21-12-16(17-15(21)5-3-7-22-17)23-14-4-2-6-18-9-14;2*3-2(4,5)1(6)7/h2,4,6,8-10,15-17H,3,5,7,11-12H2,1H3;2*(H,6,7)/t15-,16-,17+;;/m1../s1.

What are the key properties of (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.43 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).