(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

C15H21F3N2O4S2 — CID 127023081

IUPAC(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12;3-2(4,5)1(6)7/h3,5,7,11,13H,2,4,6,8-10H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyJIZPKTCZGBGNLX-YLAFAASESA-N
MW414.47 g/mol
LogP2.24
Rot. Bonds3

About (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127023081) has the molecular formula C15H21F3N2O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127023081
Molecular FormulaC15H21F3N2O4S2
Molecular Weight414.47 g/mol
Exact Mass414.09
IUPAC Name(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12;3-2(4,5)1(6)7/h3,5,7,11,13H,2,4,6,8-10H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyJIZPKTCZGBGNLX-YLAFAASESA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;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 (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 127023081) is (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@H]2CCCN(Cc3cccs3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is JIZPKTCZGBGNLX-YLAFAASESA-N. The full InChI is InChI=1S/C13H20N2O2S2.C2HF3O2/c1-19(16,17)15-8-11-4-2-6-14(13(11)10-15)9-12-5-3-7-18-12;3-2(4,5)1(6)7/h3,5,7,11,13H,2,4,6,8-10H2,1H3;(H,6,7)/t11-,13+;/m1./s1.
What are the key properties of (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
(4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 414.47 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-methylsulfonyl-1-(thiophen-2-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).