(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C23H24F7N3O5 — CID 127021316

IUPAC(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccccn4)CCN3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O.2C2HF3O2/c20-15-4-3-6-18(10-15)24-19-11-17-13-22(8-9-23(17)14-19)12-16-5-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyBFXWOLMKGCOXIO-UKWJXJBFSA-N
MW555.45 g/mol
LogP3.82
Rot. Bonds4

About (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021316) has the molecular formula C23H24F7N3O5 and a molecular weight of 555.45 g/mol. Its IUPAC name is (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021316
Molecular FormulaC23H24F7N3O5
Molecular Weight555.45 g/mol
Exact Mass555.16
IUPAC Name(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccccn4)CCN3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22FN3O.2C2HF3O2/c20-15-4-3-6-18(10-15)24-19-11-17-13-22(8-9-23(17)14-19)12-16-5-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1
InChIKeyBFXWOLMKGCOXIO-UKWJXJBFSA-N
XLogP3.82
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 127021316) is (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(O[C@@H]2C[C@H]3CN(Cc4ccccn4)CCN3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BFXWOLMKGCOXIO-UKWJXJBFSA-N. The full InChI is InChI=1S/C19H22FN3O.2C2HF3O2/c20-15-4-3-6-18(10-15)24-19-11-17-13-22(8-9-23(17)14-19)12-16-5-1-2-7-21-16;2*3-2(4,5)1(6)7/h1-7,10,17,19H,8-9,11-14H2;2*(H,6,7)/t17-,19+;;/m0../s1.
What are the key properties of (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(3-fluorophenoxy)-2-(pyridin-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).