(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H24F7N5O6 — CID 155831684

About (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831684) has the molecular formula C21H24F7N5O6 and a molecular weight of 575.44 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-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-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831684
• Molecular Formula: C21H24F7N5O6
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.16
• IUPAC Name: (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22FN5O2.2C2HF3O2/c18-13-10-19-17(20-11-13)23-12-15(16-14(23)4-1-8-25-16)24-9-3-7-22-6-2-5-21-22;2*3-2(4,5)1(6)7/h2,5-6,10-11,14-16H,1,3-4,7-9,12H2;2*(H,6,7)/t14-,15-,16+;;/m1../s1
• InChIKey: ORCIKJOXYMLWBJ-DJJRUWCQSA-N
• XLogP: 2.92
• TPSA: 139.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.44
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-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-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831684) is (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-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-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-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-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is ORCIKJOXYMLWBJ-DJJRUWCQSA-N. The full InChI is InChI=1S/C17H22FN5O2.2C2HF3O2/c18-13-10-19-17(20-11-13)23-12-15(16-14(23)4-1-8-25-16)24-9-3-7-22-6-2-5-21-22;2*3-2(4,5)1(6)7/h2,5-6,10-11,14-16H,1,3-4,7-9,12H2;2*(H,6,7)/t14-,15-,16+;;/m1../s1.

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

(3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-1-(5-fluoropyrimidin-2-yl)-3-(3-pyrazol-1-ylpropoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).