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

C15H23F3N4O4S — CID 155826476

IUPAC(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S.C2HF3O2/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19;3-2(4,5)1(6)7/h6-7,12-13H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyJFVDGHBBZWQVDI-KZCZEQIWSA-N
MW412.43 g/mol
LogP0.91
Rot. Bonds3

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

(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155826476) has the molecular formula C15H23F3N4O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155826476
Molecular FormulaC15H23F3N4O4S
Molecular Weight412.43 g/mol
Exact Mass412.14
IUPAC Name(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S.C2HF3O2/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19;3-2(4,5)1(6)7/h6-7,12-13H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyJFVDGHBBZWQVDI-KZCZEQIWSA-N
XLogP0.91
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid (CID 155826476) is (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is JFVDGHBBZWQVDI-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H22N4O2S.C2HF3O2/c1-15-7-11(6-14-15)8-16-5-3-4-12-9-17(10-13(12)16)20(2,18)19;3-2(4,5)1(6)7/h6-7,12-13H,3-5,8-10H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid?
(4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 412.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).