(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C24H33F6N3O6 — CID 171693661

About (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171693661) has the molecular formula C24H33F6N3O6 and a molecular weight of 573.53 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171693661
• Molecular Formula: C24H33F6N3O6
• Molecular Weight: 573.53 g/mol
• Exact Mass: 573.23
• IUPAC Name: (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H]3O[C@@H](COCCN4CCCC4)CC[C@@H]32)nc1
• InChI: InChI=1S/C20H31N3O2.2C2HF3O2/c1-2-9-21-17(5-1)15-23-12-8-20-19(23)7-6-18(25-20)16-24-14-13-22-10-3-4-11-22;2*3-2(4,5)1(6)7/h1-2,5,9,18-20H,3-4,6-8,10-16H2;2*(H,6,7)/t18-,19+,20+;;/m1../s1
• InChIKey: AJBCDLSMNVRGBI-SPUMIKHOSA-N
• XLogP: 3.58
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.53
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 171693661) is (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-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 (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC[C@@H]3O[C@@H](COCCN4CCCC4)CC[C@@H]32)nc1.

What is the InChIKey of (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AJBCDLSMNVRGBI-SPUMIKHOSA-N. The full InChI is InChI=1S/C20H31N3O2.2C2HF3O2/c1-2-9-21-17(5-1)15-23-12-8-20-19(23)7-6-18(25-20)16-24-14-13-22-10-3-4-11-22;2*3-2(4,5)1(6)7/h1-2,5,9,18-20H,3-4,6-8,10-16H2;2*(H,6,7)/t18-,19+,20+;;/m1../s1.

What are the key properties of (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,7aS)-1-(pyridin-2-ylmethyl)-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171693661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).