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

C22H26F6N4O5S — CID 155830718

IUPAC1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14(23)22-17(12-21-6-2-5-19-21)9-16-11-20(7-3-18(16)22)10-15-4-8-24-13-15;2*3-2(4,5)1(6)7/h2,4-6,8,13,16-18H,3,7,9-12H2,1H3;2*(H,6,7)/t16-,17?,18+;;/m1../s1
InChIKeyXWHZLYVOCUNDAI-XTEPDJILSA-N
MW572.53 g/mol
LogP3.72
Rot. Bonds4

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

1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830718) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155830718
Molecular FormulaC22H26F6N4O5S
Molecular Weight572.53 g/mol
Exact Mass572.15
IUPAC Name1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4OS.2C2HF3O2/c1-14(23)22-17(12-21-6-2-5-19-21)9-16-11-20(7-3-18(16)22)10-15-4-8-24-13-15;2*3-2(4,5)1(6)7/h2,4-6,8,13,16-18H,3,7,9-12H2,1H3;2*(H,6,7)/t16-,17?,18+;;/m1../s1
InChIKeyXWHZLYVOCUNDAI-XTEPDJILSA-N
XLogP3.72
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155830718) is 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is CC(=O)N1C(Cn2cccn2)C[C@@H]2CN(Cc3ccsc3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XWHZLYVOCUNDAI-XTEPDJILSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-14(23)22-17(12-21-6-2-5-19-21)9-16-11-20(7-3-18(16)22)10-15-4-8-24-13-15;2*3-2(4,5)1(6)7/h2,4-6,8,13,16-18H,3,7,9-12H2,1H3;2*(H,6,7)/t16-,17?,18+;;/m1../s1.
What are the key properties of 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).