1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid

C16H19F4N3O5S — CID 155869389

IUPAC1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN3O3S.C2HF3O2/c1-22(20,21)18-7-5-12-13(18)4-6-17(12)14(19)8-11-3-2-10(15)9-16-11;3-2(4,5)1(6)7/h2-3,9,12-13H,4-8H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyKXKAXSYWXGHHDQ-KZCZEQIWSA-N
MW441.40 g/mol
LogP1.03
Rot. Bonds3

About 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid

1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155869389) has the molecular formula C16H19F4N3O5S and a molecular weight of 441.40 g/mol. Its IUPAC name is 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155869389
Molecular FormulaC16H19F4N3O5S
Molecular Weight441.40 g/mol
Exact Mass441.10
IUPAC Name1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18FN3O3S.C2HF3O2/c1-22(20,21)18-7-5-12-13(18)4-6-17(12)14(19)8-11-3-2-10(15)9-16-11;3-2(4,5)1(6)7/h2-3,9,12-13H,4-8H2,1H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyKXKAXSYWXGHHDQ-KZCZEQIWSA-N
XLogP1.03
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-phenylethanone
CID 97459058
(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
1-[(3aR,6aS)-1-(cyclopropylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155828290
(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
2-(5-fluoro-2-pyridinyl)-1-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155869371
1-[(4aS,7R,7aR)-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-fluoro-2-pyridinyl)ethanone
CID 131683806
2-(5-fluoro-2-pyridinyl)-1-[3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171693585
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(5-amino-2-pyridinyl)ethanone
CID 107339471
1-[(3aS,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-(4-fluorophenyl)ethanone
CID 125235696
[(3aS,6aR)-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828577
(4aS,9aR)-7-[(2-methylphenyl)methyl]-4-methylsulfonyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]thiazino[2,3-d]azepine 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155832937
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid (CID 155869389) is 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KXKAXSYWXGHHDQ-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H18FN3O3S.C2HF3O2/c1-22(20,21)18-7-5-12-13(18)4-6-17(12)14(19)8-11-3-2-10(15)9-16-11;3-2(4,5)1(6)7/h2-3,9,12-13H,4-8H2,1H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid?
1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 441.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-(5-fluoro-2-pyridinyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).