2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 155829236

IUPAC2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)15(21)10-19-12-5-7-18(9-13-16-6-8-22-13)11(12)3-4-14(19)20;3-2(4,5)1(6)7/h6,8,11-12H,3-5,7,9-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyZPQFAJFZROSBJF-MNMPKAIFSA-N
MW436.46 g/mol
LogP1.43
Rot. Bonds4

About 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155829236) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155829236
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)15(21)10-19-12-5-7-18(9-13-16-6-8-22-13)11(12)3-4-14(19)20;3-2(4,5)1(6)7/h6,8,11-12H,3-5,7,9-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyZPQFAJFZROSBJF-MNMPKAIFSA-N
XLogP1.43
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N,N-dimethyl-2-[1-oxo-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118744147
1-Ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745115
1-Methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118745117
1-(Cyclopropylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746772
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023659
(5S,10S)-10-ethyl-1-methyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127023807
(3aR,7aS)-1-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824611
(3aR,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155824690
(5S,10S)-10-ethyl-9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155833245
pyrrolidin-1-yl-[(3S)-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 155850768
2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155853973
(3aR,7aR)-4-(cyclopropylmethyl)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155854656

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155829236) is 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZPQFAJFZROSBJF-MNMPKAIFSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c1-17(2)15(21)10-19-12-5-7-18(9-13-16-6-8-22-13)11(12)3-4-14(19)20;3-2(4,5)1(6)7/h6,8,11-12H,3-5,7,9-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-5-oxo-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).