(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

C22H25F9N6O7 — CID 155859358

IUPAC(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.3C2HF3O2/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16;3*3-2(4,5)1(6)7/h5-8,12,14-15H,2-4,9-11H2,1H3;3*(H,6,7)/t14-,15+;;;/m0.../s1
InChIKeyWPJJUYNMTRVNAP-JGSUOJMHSA-N
MW656.46 g/mol
LogP2.45
Rot. Bonds4

About (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)

(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155859358) has the molecular formula C22H25F9N6O7 and a molecular weight of 656.46 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
PubChem CID155859358
Molecular FormulaC22H25F9N6O7
Molecular Weight656.46 g/mol
Exact Mass656.16
IUPAC Name(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.3C2HF3O2/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16;3*3-2(4,5)1(6)7/h5-8,12,14-15H,2-4,9-11H2,1H3;3*(H,6,7)/t14-,15+;;;/m0.../s1
InChIKeyWPJJUYNMTRVNAP-JGSUOJMHSA-N
XLogP2.45
TPSA171.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) (CID 155859358) is (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is WPJJUYNMTRVNAP-JGSUOJMHSA-N. The full InChI is InChI=1S/C16H22N6O.3C2HF3O2/c1-20-8-13(5-19-20)9-21-2-3-22-11-15(4-14(22)10-21)23-16-6-17-12-18-7-16;3*3-2(4,5)1(6)7/h5-8,12,14-15H,2-4,9-11H2,1H3;3*(H,6,7)/t14-,15+;;;/m0.../s1.
What are the key properties of (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 656.46 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylpyrazol-4-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).