(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C22H23F7N4O5 — CID 127023010

About (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023010) has the molecular formula C22H23F7N4O5 and a molecular weight of 556.44 g/mol. Its IUPAC name is (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-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)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023010
• Molecular Formula: C22H23F7N4O5
• Molecular Weight: 556.44 g/mol
• Exact Mass: 556.16
• IUPAC Name: (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(O[C@@H]2C[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21FN4O.2C2HF3O2/c1-13-2-4-16(5-3-13)24-17-8-15-11-23(7-6-22(15)12-17)18-20-9-14(19)10-21-18;2*3-2(4,5)1(6)7/h2-5,9-10,15,17H,6-8,11-12H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1
• InChIKey: FYWSMVOJSGZIRC-WUGUAYAESA-N
• XLogP: 3.53
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-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)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 127023010) is (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-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)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-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)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(O[C@@H]2C[C@H]3CN(c4ncc(F)cn4)CCN3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FYWSMVOJSGZIRC-WUGUAYAESA-N. The full InChI is InChI=1S/C18H21FN4O.2C2HF3O2/c1-13-2-4-16(5-3-13)24-17-8-15-11-23(7-6-22(15)12-17)18-20-9-14(19)10-21-18;2*3-2(4,5)1(6)7/h2-5,9-10,15,17H,6-8,11-12H2,1H3;2*(H,6,7)/t15-,17+;;/m0../s1.

What are the key properties of (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

(7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-2-(5-fluoropyrimidin-2-yl)-7-(4-methylphenoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).