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

C19H24F3N5O4 — CID 171692697

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

(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171692697) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 171692697
• Molecular Formula: C19H24F3N5O4
• Molecular Weight: 443.43 g/mol
• Exact Mass: 443.18
• IUPAC Name: (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1
• InChI: InChI=1S/C17H23N5O2.C2HF3O2/c1-5-14-16(24-11-1)15(13-22(14)17-18-6-2-7-19-17)23-12-4-10-21-9-3-8-20-21;3-2(4,5)1(6)7/h2-3,6-9,14-16H,1,4-5,10-13H2;(H,6,7)/t14-,15-,16+;/m1./s1
• InChIKey: GLLYBYWPNGACIE-IFKKJYDISA-N
• XLogP: 2.15
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.43
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171692697) is (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2C[C@@H](OCCCn3cccn3)[C@H]3OCCC[C@H]32)nc1.

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

The InChIKey is GLLYBYWPNGACIE-IFKKJYDISA-N. The full InChI is InChI=1S/C17H23N5O2.C2HF3O2/c1-5-14-16(24-11-1)15(13-22(14)17-18-6-2-7-19-17)23-12-4-10-21-9-3-8-20-21;3-2(4,5)1(6)7/h2-3,6-9,14-16H,1,4-5,10-13H2;(H,6,7)/t14-,15-,16+;/m1./s1.

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

(3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 443.43 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,7aR)-3-(3-pyrazol-1-ylpropoxy)-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).