(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

C18H24F4N2O5S — CID 127023906

IUPAC(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3ccccc3F)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-3-18-10-12-14(11-18)19(9-8-15(12)22-2)23(20,21)16-7-5-4-6-13(16)17;3-2(4,5)1(6)7/h4-7,12,14-15H,3,8-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m0./s1
InChIKeyCQAFYWPOLLYNPF-DWGNNRDYSA-N
MW456.46 g/mol
LogP2.19
Rot. Bonds4

About (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid

(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 127023906) has the molecular formula C18H24F4N2O5S and a molecular weight of 456.46 g/mol. Its IUPAC name is (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID127023906
Molecular FormulaC18H24F4N2O5S
Molecular Weight456.46 g/mol
Exact Mass456.13
IUPAC Name(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3ccccc3F)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O3S.C2HF3O2/c1-3-18-10-12-14(11-18)19(9-8-15(12)22-2)23(20,21)16-7-5-4-6-13(16)17;3-2(4,5)1(6)7/h4-7,12,14-15H,3,8-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m0./s1
InChIKeyCQAFYWPOLLYNPF-DWGNNRDYSA-N
XLogP2.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420746
(4R,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97420752
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421624
(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97421630
8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021634
(4R,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023527
(4R,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023528
(4S,4aS,7aS)-1-(benzenesulfonyl)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 127023908
(4S,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97475006
(4R,4aS,7aS)-6-ethyl-1-(3-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 97477089

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 127023906) is (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is CCN1C[C@@H]2[C@@H](OC)CCN(S(=O)(=O)c3ccccc3F)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is CQAFYWPOLLYNPF-DWGNNRDYSA-N. The full InChI is InChI=1S/C16H23FN2O3S.C2HF3O2/c1-3-18-10-12-14(11-18)19(9-8-15(12)22-2)23(20,21)16-7-5-4-6-13(16)17;3-2(4,5)1(6)7/h4-7,12,14-15H,3,8-11H2,1-2H3;(H,6,7)/t12-,14+,15-;/m0./s1.
What are the key properties of (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
(4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aS)-6-ethyl-1-(2-fluorophenyl)sulfonyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).