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

C21H25F6N5O5S — CID 155825230

IUPAC1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13(23)22-15(11-21-6-2-4-19-21)9-14-10-20(7-3-16(14)22)12-17-18-5-8-24-17;2*3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1
InChIKeyZXGULEKGEHIIHN-JLLNIOTPSA-N
MW573.52 g/mol
LogP3.12
Rot. Bonds4

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

1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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 155825230) has the molecular formula C21H25F6N5O5S and a molecular weight of 573.52 g/mol. Its IUPAC name is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825230
Molecular FormulaC21H25F6N5O5S
Molecular Weight573.52 g/mol
Exact Mass573.15
IUPAC Name1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5OS.2C2HF3O2/c1-13(23)22-15(11-21-6-2-4-19-21)9-14-10-20(7-3-16(14)22)12-17-18-5-8-24-17;2*3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1
InChIKeyZXGULEKGEHIIHN-JLLNIOTPSA-N
XLogP3.12
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 155825230) is 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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)N1[C@H](Cn2cccn2)C[C@@H]2CN(Cc3nccs3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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 ZXGULEKGEHIIHN-JLLNIOTPSA-N. The full InChI is InChI=1S/C17H23N5OS.2C2HF3O2/c1-13(23)22-15(11-21-6-2-4-19-21)9-14-10-20(7-3-16(14)22)12-17-18-5-8-24-17;2*3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;2*(H,6,7)/t14-,15+,16+;;/m1../s1.
What are the key properties of 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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 573.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(1,3-thiazol-2-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 155825230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).