(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O5S — CID 127022672

IUPAC(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4OS.2C2HF3O2/c1-14-13(18)10-5-9-6-17(7-11(9)16(10)2)8-12-15-3-4-19-12;2*3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);2*(H,6,7)/t9-,10-,11+;;/m0../s1
InChIKeyRPVVWFKQCPGWOS-MTFBGNCFSA-N
MW508.44 g/mol
LogP1.66
Rot. Bonds3

About (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022672) has the molecular formula C17H22F6N4O5S and a molecular weight of 508.44 g/mol. Its IUPAC name is (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022672
Molecular FormulaC17H22F6N4O5S
Molecular Weight508.44 g/mol
Exact Mass508.12
IUPAC Name(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCNC(=O)[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4OS.2C2HF3O2/c1-14-13(18)10-5-9-6-17(7-11(9)16(10)2)8-12-15-3-4-19-12;2*3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);2*(H,6,7)/t9-,10-,11+;;/m0../s1
InChIKeyRPVVWFKQCPGWOS-MTFBGNCFSA-N
XLogP1.66
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127022672) is (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CNC(=O)[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RPVVWFKQCPGWOS-MTFBGNCFSA-N. The full InChI is InChI=1S/C13H20N4OS.2C2HF3O2/c1-14-13(18)10-5-9-6-17(7-11(9)16(10)2)8-12-15-3-4-19-12;2*3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);2*(H,6,7)/t9-,10-,11+;;/m0../s1.
What are the key properties of (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 508.44 g/mol, XLogP of 1.66, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-N,1-dimethyl-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).