(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C21H24F7N5O6 — CID 155861509

About (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861509) has the molecular formula C21H24F7N5O6 and a molecular weight of 575.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155861509
• Molecular Formula: C21H24F7N5O6
• Molecular Weight: 575.44 g/mol
• Exact Mass: 575.16
• IUPAC Name: (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cnc(N2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22FN5O2.2C2HF3O2/c18-13-11-19-17(20-12-13)23-8-10-25-16-14(23)3-4-15(16)24-9-2-7-22-6-1-5-21-22;2*3-2(4,5)1(6)7/h1,5-6,11-12,14-16H,2-4,7-10H2;2*(H,6,7)/t14-,15+,16+;;/m0../s1
• InChIKey: YTULAQCXYWLAJK-MTJVOZGJSA-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 (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155861509) is (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Fc1cnc(N2CCO[C@H]3[C@H](OCCCn4cccn4)CC[C@@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YTULAQCXYWLAJK-MTJVOZGJSA-N. The full InChI is InChI=1S/C17H22FN5O2.2C2HF3O2/c18-13-11-19-17(20-12-13)23-8-10-25-16-14(23)3-4-15(16)24-9-2-7-22-6-1-5-21-22;2*3-2(4,5)1(6)7/h1,5-6,11-12,14-16H,2-4,7-10H2;2*(H,6,7)/t14-,15+,16+;;/m0../s1.

What are the key properties of (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;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 (4aS,7R,7aR)-4-(5-fluoropyrimidin-2-yl)-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).