4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C16H24F3N3O5S2 — CID 155850779

IUPAC4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(C)(=O)=O)[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-15-11(9-21-10)6-16-7-12-13(8-16)17(22(3,18)19)5-4-14(12)20-2;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyWYASKDJOTVXHMJ-VDTKTRGNSA-N
MW459.51 g/mol
LogP1.57
Rot. Bonds4

About 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155850779) has the molecular formula C16H24F3N3O5S2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155850779
Molecular FormulaC16H24F3N3O5S2
Molecular Weight459.51 g/mol
Exact Mass459.11
IUPAC Name4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCO[C@H]1CCN(S(C)(=O)=O)[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-15-11(9-21-10)6-16-7-12-13(8-16)17(22(3,18)19)5-4-14(12)20-2;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14-;/m0./s1
InChIKeyWYASKDJOTVXHMJ-VDTKTRGNSA-N
XLogP1.57
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155824579
2-[[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155827509
(4S,4aS,7aS)-4-methoxy-N,N-dimethyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155830771
4-[[(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155831327
(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(oxan-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155831441
2-[[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-4-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155833649
4-[[(4S,4aS,7aS)-4-methoxy-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155834681
2-[[4-(Methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155834936
1-[(4S,4aS,7aS)-4-methoxy-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155839088
4-[[(4R,4aS,7aS)-4-methoxy-1-(oxan-4-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155839930
N-[[(1S,3aR,7aR)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155840034
(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155840663

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155850779) is 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(S(C)(=O)=O)[C@@H]2CN(Cc3csc(C)n3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is WYASKDJOTVXHMJ-VDTKTRGNSA-N. The full InChI is InChI=1S/C14H23N3O3S2.C2HF3O2/c1-10-15-11(9-21-10)6-16-7-12-13(8-16)17(22(3,18)19)5-4-14(12)20-2;3-2(4,5)1(6)7/h9,12-14H,4-8H2,1-3H3;(H,6,7)/t12-,13+,14-;/m0./s1.
What are the key properties of 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 459.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,4aS,7aS)-4-methoxy-1-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).