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

C20H24F6N6O5 — CID 127021334

IUPAC(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.2C2HF3O2/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h2-3,7-8,12-14H,4-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyFHHPDKAHQYWWIC-WICJZZOFSA-N
MW542.44 g/mol
LogP1.81
Rot. Bonds4

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

(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021334) has the molecular formula C20H24F6N6O5 and a molecular weight of 542.44 g/mol. Its IUPAC name is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-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-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021334
Molecular FormulaC20H24F6N6O5
Molecular Weight542.44 g/mol
Exact Mass542.17
IUPAC Name(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.2C2HF3O2/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h2-3,7-8,12-14H,4-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1
InChIKeyFHHPDKAHQYWWIC-WICJZZOFSA-N
XLogP1.81
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-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)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-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-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 127021334) is (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-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-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-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-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FHHPDKAHQYWWIC-WICJZZOFSA-N. The full InChI is InChI=1S/C16H22N6O.2C2HF3O2/c1-20-3-2-19-16(20)11-21-4-5-22-10-14(6-13(22)9-21)23-15-7-17-12-18-8-15;2*3-2(4,5)1(6)7/h2-3,7-8,12-14H,4-6,9-11H2,1H3;2*(H,6,7)/t13-,14+;;/m0../s1.
What are the key properties of (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?
(7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 542.44 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[(1-methylimidazol-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).