(4R,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

C18H27F3N4O4S — CID 155842622

IUPAC(4R,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
SMILESCO[C@@H]1CCN(C(=O)N(C)C)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-11-17-12(10-23-11)7-19-8-13-14(9-19)20(16(21)18(2)3)6-5-15(13)22-4;3-2(4,5)1(6)7/h10,13-15H,5-9H2,1-4H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyPUAMXIOXWZPKOH-ONAKXNSWSA-N
MW452.50 g/mol
LogP2.29
Rot. Bonds3

About (4R,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

(4R,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 (PubChem CID 155842622) has the molecular formula C18H27F3N4O4S and a molecular weight of 452.50 g/mol. Its IUPAC name is (4R,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.

Molecular Properties

Compound Name(4R,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
PubChem CID155842622
Molecular FormulaC18H27F3N4O4S
Molecular Weight452.50 g/mol
Exact Mass452.17
IUPAC Name(4R,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
SMILESCO[C@@H]1CCN(C(=O)N(C)C)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2S.C2HF3O2/c1-11-17-12(10-23-11)7-19-8-13-14(9-19)20(16(21)18(2)3)6-5-15(13)22-4;3-2(4,5)1(6)7/h10,13-15H,5-9H2,1-4H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyPUAMXIOXWZPKOH-ONAKXNSWSA-N
XLogP2.29
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,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?
The IUPAC name of (4R,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 155842622) is (4R,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.
What is the SMILES notation for (4R,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?
The canonical SMILES for (4R,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 is CO[C@@H]1CCN(C(=O)N(C)C)[C@@H]2CN(Cc3csc(C)n3)C[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,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?
The InChIKey is PUAMXIOXWZPKOH-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H26N4O2S.C2HF3O2/c1-11-17-12(10-23-11)7-19-8-13-14(9-19)20(16(21)18(2)3)6-5-15(13)22-4;3-2(4,5)1(6)7/h10,13-15H,5-9H2,1-4H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (4R,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?
(4R,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 has a molecular weight of 452.50 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,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 is sourced from PubChem (CID 155842622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).