3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C18H22F3N3O5 — CID 155089769

IUPAC3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3.C2HF3O2/c1-11(15(20)21)8-12-2-4-13(5-3-12)19-10-14-9-17-6-7-18(14)16(19)22;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3,(H,20,21);(H,6,7)/t11?,14-;/m0./s1
InChIKeyJBTHNGGMSJDVCX-WKRKBMNRSA-N
MW417.38 g/mol
LogP1.80
Rot. Bonds4

About 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155089769) has the molecular formula C18H22F3N3O5 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID155089769
Molecular FormulaC18H22F3N3O5
Molecular Weight417.38 g/mol
Exact Mass417.15
IUPAC Name3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O3.C2HF3O2/c1-11(15(20)21)8-12-2-4-13(5-3-12)19-10-14-9-17-6-7-18(14)16(19)22;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3,(H,20,21);(H,6,7)/t11?,14-;/m0./s1
InChIKeyJBTHNGGMSJDVCX-WKRKBMNRSA-N
XLogP1.80
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 155089769) is 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is CC(Cc1ccc(N2C[C@@H]3CNCCN3C2=O)cc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JBTHNGGMSJDVCX-WKRKBMNRSA-N. The full InChI is InChI=1S/C16H21N3O3.C2HF3O2/c1-11(15(20)21)8-12-2-4-13(5-3-12)19-10-14-9-17-6-7-18(14)16(19)22;3-2(4,5)1(6)7/h2-5,11,14,17H,6-10H2,1H3,(H,20,21);(H,6,7)/t11?,14-;/m0./s1.
What are the key properties of 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 417.38 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155089769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).