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

C14H20F3N3O4S2 — CID 127022741

IUPAC2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12;3-2(4,5)1(6)7/h4,6,10-11H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyQWKFBJRZPPLURD-DHXVBOOMSA-N
MW415.46 g/mol
LogP1.63
Rot. Bonds3

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

2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 127022741) has the molecular formula C14H20F3N3O4S2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID127022741
Molecular FormulaC14H20F3N3O4S2
Molecular Weight415.46 g/mol
Exact Mass415.08
IUPAC Name2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12;3-2(4,5)1(6)7/h4,6,10-11H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyQWKFBJRZPPLURD-DHXVBOOMSA-N
XLogP1.63
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;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

2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole
CID 97377274
2-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742885
2-[(1-Methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742894
2-[(1-Methylsulfonyl-1,8-diazaspiro[5.5]undecan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742897
2-[(3-Methylsulfonyl-3,9-diazaspiro[5.5]undecan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743023
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155829574
N-[(3aS,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155830881
N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832389
2-[[2-(3-Methylbutyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839986
2-[[3-(Methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155845733
2-[[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846036

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 127022741) is 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is QWKFBJRZPPLURD-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H19N3O2S2.C2HF3O2/c1-19(16,17)15-7-10-3-2-5-14(11(10)8-15)9-12-13-4-6-18-12;3-2(4,5)1(6)7/h4,6,10-11H,2-3,5,7-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 415.46 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).