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

C24H29F9N6O7 — CID 155832272

IUPAC1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.3C2HF3O2/c1-14(25)24-16(12-23-7-3-5-20-23)10-15-11-22(8-4-17(15)24)13-18-19-6-9-21(18)2;3*3-2(4,5)1(6)7/h3,5-7,9,15-17H,4,8,10-13H2,1-2H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1
InChIKeyGAOSWHDKCGVDPA-JTSCSUQCSA-N
MW684.51 g/mol
LogP3.03
Rot. Bonds4

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

1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155832272) has the molecular formula C24H29F9N6O7 and a molecular weight of 684.51 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
PubChem CID155832272
Molecular FormulaC24H29F9N6O7
Molecular Weight684.51 g/mol
Exact Mass684.20
IUPAC Name1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6O.3C2HF3O2/c1-14(25)24-16(12-23-7-3-5-20-23)10-15-11-22(8-4-17(15)24)13-18-19-6-9-21(18)2;3*3-2(4,5)1(6)7/h3,5-7,9,15-17H,4,8,10-13H2,1-2H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1
InChIKeyGAOSWHDKCGVDPA-JTSCSUQCSA-N
XLogP3.03
TPSA171.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.51
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) (CID 155832272) is 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GAOSWHDKCGVDPA-JTSCSUQCSA-N. The full InChI is InChI=1S/C18H26N6O.3C2HF3O2/c1-14(25)24-16(12-23-7-3-5-20-23)10-15-11-22(8-4-17(15)24)13-18-19-6-9-21(18)2;3*3-2(4,5)1(6)7/h3,5-7,9,15-17H,4,8,10-13H2,1-2H3;3*(H,6,7)/t15-,16+,17+;;;/m1.../s1.
What are the key properties of 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid)?
1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 684.51 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-5-[(1-methylimidazol-2-yl)methyl]-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155832272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).