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

C19H28F6N4O6S — CID 155825724

IUPAC(2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.2C2HF3O2/c1-12(2)19-14(11-17-7-4-6-16-17)9-13-10-18(22(3,20)21)8-5-15(13)19;2*3-2(4,5)1(6)7/h4,6-7,12-15H,5,8-11H2,1-3H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHBUXRHUCAJISIS-YSHMYPCISA-N
MW554.51 g/mol
LogP2.28
Rot. Bonds4

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

(2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825724) has the molecular formula C19H28F6N4O6S and a molecular weight of 554.51 g/mol. Its IUPAC name is (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825724
Molecular FormulaC19H28F6N4O6S
Molecular Weight554.51 g/mol
Exact Mass554.16
IUPAC Name(2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O2S.2C2HF3O2/c1-12(2)19-14(11-17-7-4-6-16-17)9-13-10-18(22(3,20)21)8-5-15(13)19;2*3-2(4,5)1(6)7/h4,6-7,12-15H,5,8-11H2,1-3H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1
InChIKeyHBUXRHUCAJISIS-YSHMYPCISA-N
XLogP2.28
TPSA133.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155825724) is (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CC(C)N1[C@H](Cn2cccn2)C[C@@H]2CN(S(C)(=O)=O)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HBUXRHUCAJISIS-YSHMYPCISA-N. The full InChI is InChI=1S/C15H26N4O2S.2C2HF3O2/c1-12(2)19-14(11-17-7-4-6-16-17)9-13-10-18(22(3,20)21)8-5-15(13)19;2*3-2(4,5)1(6)7/h4,6-7,12-15H,5,8-11H2,1-3H3;2*(H,6,7)/t13-,14+,15+;;/m1../s1.
What are the key properties of (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?
(2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-5-methylsulfonyl-1-propan-2-yl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).