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

C19H28F3N3O5S — CID 155839088

IUPAC1-[(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
SMILESCCOCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3csc(C)n3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-4-23-10-17(21)20-6-5-16(22-3)14-8-19(9-15(14)20)7-13-11-24-12(2)18-13;3-2(4,5)1(6)7/h11,14-16H,4-10H2,1-3H3;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeySBXNRCQGSMSZBL-CLUYDPBTSA-N
MW467.51 g/mol
LogP2.17
Rot. Bonds6

About 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

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 (PubChem CID 155839088) has the molecular formula C19H28F3N3O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID155839088
Molecular FormulaC19H28F3N3O5S
Molecular Weight467.51 g/mol
Exact Mass467.17
IUPAC Name1-[(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
SMILESCCOCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3csc(C)n3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N3O3S.C2HF3O2/c1-4-23-10-17(21)20-6-5-16(22-3)14-8-19(9-15(14)20)7-13-11-24-12(2)18-13;3-2(4,5)1(6)7/h11,14-16H,4-10H2,1-3H3;(H,6,7)/t14-,15+,16-;/m0./s1
InChIKeySBXNRCQGSMSZBL-CLUYDPBTSA-N
XLogP2.17
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[3-(Methoxymethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118742784
9-(Cyclopropylmethyl)-5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743644
5,9-Dimethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118743663
8-(2-Methoxyethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745980
2-[[(4aS,7R,7aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022466
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3,3-difluorocyclobutyl)methanone
CID 131686994
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155823993
(2R,3aS,7aR)-N-(cyclopropylmethyl)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824030
(2S,3aS,7aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824235
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-[[2-[(4-Methyl-1,3-thiazol-2-yl)methyl]-5-thia-2-azaspiro[3.4]octan-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155826904
(2S,3aS,7aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3csc(C)n3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SBXNRCQGSMSZBL-CLUYDPBTSA-N. The full InChI is InChI=1S/C17H27N3O3S.C2HF3O2/c1-4-23-10-17(21)20-6-5-16(22-3)14-8-19(9-15(14)20)7-13-11-24-12(2)18-13;3-2(4,5)1(6)7/h11,14-16H,4-10H2,1-3H3;(H,6,7)/t14-,15+,16-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 467.51 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155839088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).