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;2,2,2-trifluoroacetic acid

C19H24F3N5O3S — CID 171696131

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;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
InChIInChI=1S/C17H23N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyOLTLLYYATBFKFY-BZSDZJHCSA-N
MW459.49 g/mol
LogP2.48
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;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;2,2,2-trifluoroacetic acid (PubChem CID 171696131) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 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;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;2,2,2-trifluoroacetic acid
PubChem CID171696131
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
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;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
InChIInChI=1S/C17H23N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;(H,6,7)/t14-,15+,16+;/m1./s1
InChIKeyOLTLLYYATBFKFY-BZSDZJHCSA-N
XLogP2.48
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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;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;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;2,2,2-trifluoroacetic acid (CID 171696131) 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;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;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;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.
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;2,2,2-trifluoroacetic acid?
The InChIKey is OLTLLYYATBFKFY-BZSDZJHCSA-N. The full InChI is InChI=1S/C17H23N5OS.C2HF3O2/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;3-2(4,5)1(6)7/h2,4-6,8,14-16H,3,7,9-12H2,1H3;(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;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;2,2,2-trifluoroacetic acid has a molecular weight of 459.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).