1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C16H23F3N4O5S — CID 155834524

IUPAC1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C(Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-11(19)18-13(10-16-6-3-5-15-16)8-12-9-17(22(2,20)21)7-4-14(12)18;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-10H2,1-2H3;(H,6,7)/t12-,13?,14+;/m1./s1
InChIKeyWKELOSJWYLTUMJ-VBFQVJHPSA-N
MW440.44 g/mol
LogP0.79
Rot. Bonds3

About 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155834524) has the molecular formula C16H23F3N4O5S and a molecular weight of 440.44 g/mol. Its IUPAC name is 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
PubChem CID155834524
Molecular FormulaC16H23F3N4O5S
Molecular Weight440.44 g/mol
Exact Mass440.13
IUPAC Name1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1C(Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S.C2HF3O2/c1-11(19)18-13(10-16-6-3-5-15-16)8-12-9-17(22(2,20)21)7-4-14(12)18;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-10H2,1-2H3;(H,6,7)/t12-,13?,14+;/m1./s1
InChIKeyWKELOSJWYLTUMJ-VBFQVJHPSA-N
XLogP0.79
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 155834524) is 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1C(Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WKELOSJWYLTUMJ-VBFQVJHPSA-N. The full InChI is InChI=1S/C14H22N4O3S.C2HF3O2/c1-11(19)18-13(10-16-6-3-5-15-16)8-12-9-17(22(2,20)21)7-4-14(12)18;3-2(4,5)1(6)7/h3,5-6,12-14H,4,7-10H2,1-2H3;(H,6,7)/t12-,13?,14+;/m1./s1.
What are the key properties of 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid?
1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 440.44 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-5-methylsulfonyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).