(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid

C17H24F3N3O5S — CID 171923900

IUPAC(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C13H14F3N3O2.C4H10O3S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;1-4(2)3-8(5,6)7/h1-4,8,10H,5-7,17H2;4H,3H2,1-2H3,(H,5,6,7)/t8-,10+;/m1./s1
InChIKeyWBAKXGHMCKYIHC-SCYNACPDSA-N
MW439.46 g/mol
LogP2.46
Rot. Bonds4

About (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid

(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid (PubChem CID 171923900) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid
PubChem CID171923900
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1
InChIInChI=1S/C13H14F3N3O2.C4H10O3S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;1-4(2)3-8(5,6)7/h1-4,8,10H,5-7,17H2;4H,3H2,1-2H3,(H,5,6,7)/t8-,10+;/m1./s1
InChIKeyWBAKXGHMCKYIHC-SCYNACPDSA-N
XLogP2.46
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid?
The IUPAC name of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid (CID 171923900) is (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid?
The canonical SMILES for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid is CC(C)CS(=O)(=O)O.N[C@@H]1C[C@H]2CN(c3ccc(OC(F)(F)F)cc3)C(=O)N2C1.
What is the InChIKey of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid?
The InChIKey is WBAKXGHMCKYIHC-SCYNACPDSA-N. The full InChI is InChI=1S/C13H14F3N3O2.C4H10O3S/c14-13(15,16)21-11-3-1-9(2-4-11)19-7-10-5-8(17)6-18(10)12(19)20;1-4(2)3-8(5,6)7/h1-4,8,10H,5-7,17H2;4H,3H2,1-2H3,(H,5,6,7)/t8-,10+;/m1./s1.
What are the key properties of (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid?
(6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid has a molecular weight of 439.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7aS)-6-amino-2-[4-(trifluoromethoxy)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 171923900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).