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

C17H24F3N3O5S — CID 171694472

IUPAC(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccnc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12;3-2(4,5)1(6)7/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyAHBLGYBNXWQPCC-ONAKXNSWSA-N
MW439.46 g/mol
LogP1.44
Rot. Bonds4

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

(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 171694472) has the molecular formula C17H24F3N3O5S and a molecular weight of 439.46 g/mol. Its IUPAC name is (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID171694472
Molecular FormulaC17H24F3N3O5S
Molecular Weight439.46 g/mol
Exact Mass439.14
IUPAC Name(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2[C@@H](C1)N(S(=O)(=O)c1cccnc1)CC[C@H]2OC.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3S.C2HF3O2/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12;3-2(4,5)1(6)7/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyAHBLGYBNXWQPCC-ONAKXNSWSA-N
XLogP1.44
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(4R,4aS,7aS)-1-ethylsulfonyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 171693170
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 171694461
1-[(4S,4aS,7aS)-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155841513
(4R,4aS,7aS)-6-(furan-2-ylmethyl)-4-methoxy-N,N-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 155833838
(4S,4aS,7aS)-1-cyclobutyl-4-methoxy-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 155845345
(4S,4aS,7aS)-4-methoxy-1-[(5-methylfuran-2-yl)methyl]-6-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 171696198
(4R,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-1-(1-methylimidazol-4-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
CID 155828544
4-[[(4R,4aS,7aS)-4-methoxy-1-(pyridin-3-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155852030
[(4S,4aS,7aS)-4-methoxy-6-(pyridin-4-ylmethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-cyclopropylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155837778
[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420744
(5aS,8aS)-4-(2-methoxyethyl)-7-pyridin-3-ylsulfonyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;2,2,2-trifluoroacetic acid
CID 171694090
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 171694472) is (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-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](C1)N(S(=O)(=O)c1cccnc1)CC[C@H]2OC.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is AHBLGYBNXWQPCC-ONAKXNSWSA-N. The full InChI is InChI=1S/C15H23N3O3S.C2HF3O2/c1-3-17-10-13-14(11-17)18(8-6-15(13)21-2)22(19,20)12-5-4-7-16-9-12;3-2(4,5)1(6)7/h4-5,7,9,13-15H,3,6,8,10-11H2,1-2H3;(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
(4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 439.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS)-6-ethyl-4-methoxy-1-pyridin-3-ylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171694472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).