(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

C16H24F3N5O5S — CID 155843509

IUPAC(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3S.C2HF3O2/c1-16(2)6-7-18-11-4-5-19(12(11)8-14(18)20)23(21,22)13-9-17(3)10-15-13;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyRABSQJACAJJNNE-ZVWHLABXSA-N
MW455.46 g/mol
LogP-0.02
Rot. Bonds5

About (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155843509) has the molecular formula C16H24F3N5O5S and a molecular weight of 455.46 g/mol. Its IUPAC name is (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155843509
Molecular FormulaC16H24F3N5O5S
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC Name(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N5O3S.C2HF3O2/c1-16(2)6-7-18-11-4-5-19(12(11)8-14(18)20)23(21,22)13-9-17(3)10-15-13;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/t11-,12+;/m0./s1
InChIKeyRABSQJACAJJNNE-ZVWHLABXSA-N
XLogP-0.02
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155840749
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460711
N,N-dimethyl-2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 127245167
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(oxan-4-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824942
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-[2-(4-fluorophenyl)acetyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155848464
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(furan-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155824944
(3aR,7aR)-4-[2-(dimethylamino)ethyl]-1-(thiophene-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842112
(5aR,9aS)-4-ethyl-8-(1-methylimidazol-4-yl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171695408
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155843509) is (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is CN(C)CCN1C(=O)C[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is RABSQJACAJJNNE-ZVWHLABXSA-N. The full InChI is InChI=1S/C14H23N5O3S.C2HF3O2/c1-16(2)6-7-18-11-4-5-19(12(11)8-14(18)20)23(21,22)13-9-17(3)10-15-13;3-2(4,5)1(6)7/h9-12H,4-8H2,1-3H3;(H,6,7)/t11-,12+;/m0./s1.
What are the key properties of (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 455.46 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-[2-(dimethylamino)ethyl]-1-(1-methylimidazol-4-yl)sulfonyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).