2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C19H23F6N5O4S — CID 155827920

IUPAC2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5S.2C2HF3O2/c1-18-4-2-16-14(18)10-19-6-12-8-20(9-13(12)7-19)11-15-17-3-5-21-15;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3;2*(H,6,7)/t12-,13+;;
InChIKeyORDHYRLXIZBGOF-FQDOXHKTSA-N
MW531.48 g/mol
LogP2.71
Rot. Bonds4

About 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827920) has the molecular formula C19H23F6N5O4S and a molecular weight of 531.48 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827920
Molecular FormulaC19H23F6N5O4S
Molecular Weight531.48 g/mol
Exact Mass531.14
IUPAC Name2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5S.2C2HF3O2/c1-18-4-2-16-14(18)10-19-6-12-8-20(9-13(12)7-19)11-15-17-3-5-21-15;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3;2*(H,6,7)/t12-,13+;;
InChIKeyORDHYRLXIZBGOF-FQDOXHKTSA-N
XLogP2.71
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155827920) is 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ORDHYRLXIZBGOF-FQDOXHKTSA-N. The full InChI is InChI=1S/C15H21N5S.2C2HF3O2/c1-18-4-2-16-14(18)10-19-6-12-8-20(9-13(12)7-19)11-15-17-3-5-21-15;2*3-2(4,5)1(6)7/h2-5,12-13H,6-11H2,1H3;2*(H,6,7)/t12-,13+;;.
What are the key properties of 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 531.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-2-[(1-methylimidazol-2-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).