(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C20H22F4N4O3 — CID 127022367

IUPAC(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CO[C@@H]1C[C@H]2CN(c3ncccn3)CCN2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.C2HF3O2/c19-17-5-2-1-4-14(17)13-24-16-10-15-11-23(9-8-22(15)12-16)18-20-6-3-7-21-18;3-2(4,5)1(6)7/h1-7,15-16H,8-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySGXMNHNPDBGFNB-IDVLALEDSA-N
MW442.41 g/mol
LogP2.73
Rot. Bonds4

About (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 127022367) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID127022367
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CO[C@@H]1C[C@H]2CN(c3ncccn3)CCN2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21FN4O.C2HF3O2/c19-17-5-2-1-4-14(17)13-24-16-10-15-11-23(9-8-22(15)12-16)18-20-6-3-7-21-18;3-2(4,5)1(6)7/h1-7,15-16H,8-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySGXMNHNPDBGFNB-IDVLALEDSA-N
XLogP2.73
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 127022367) is (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is Fc1ccccc1CO[C@@H]1C[C@H]2CN(c3ncccn3)CCN2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is SGXMNHNPDBGFNB-IDVLALEDSA-N. The full InChI is InChI=1S/C18H21FN4O.C2HF3O2/c19-17-5-2-1-4-14(17)13-24-16-10-15-11-23(9-8-22(15)12-16)18-20-6-3-7-21-18;3-2(4,5)1(6)7/h1-7,15-16H,8-13H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
(7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 442.41 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[(2-fluorophenyl)methoxy]-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).