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

C22H22F7N3O6 — CID 127022157

IUPAC(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.2C2HF3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,15-17H,4,7,10-12H2;2*(H,6,7)/t15-,16-,17+;;/m1../s1
InChIKeyZJNPSDMWLQKGNJ-HREQYLLUSA-N
MW557.42 g/mol
LogP3.69
Rot. Bonds4

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

(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022157) has the molecular formula C22H22F7N3O6 and a molecular weight of 557.42 g/mol. Its IUPAC name is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-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)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022157
Molecular FormulaC22H22F7N3O6
Molecular Weight557.42 g/mol
Exact Mass557.14
IUPAC Name(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20FN3O2.2C2HF3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,15-17H,4,7,10-12H2;2*(H,6,7)/t15-,16-,17+;;/m1../s1
InChIKeyZJNPSDMWLQKGNJ-HREQYLLUSA-N
XLogP3.69
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.42
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-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)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127022157) is (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-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)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-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)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1O[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZJNPSDMWLQKGNJ-HREQYLLUSA-N. The full InChI is InChI=1S/C18H20FN3O2.2C2HF3O2/c19-14-6-3-9-21-18(14)24-16-12-22(11-13-5-1-2-8-20-13)15-7-4-10-23-17(15)16;2*3-2(4,5)1(6)7/h1-3,5-6,8-9,15-17H,4,7,10-12H2;2*(H,6,7)/t15-,16-,17+;;/m1../s1.
What are the key properties of (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-3-[(3-fluoro-2-pyridinyl)oxy]-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).