(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C16H23F3N4O5S2 — CID 127022264

IUPAC(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3csc(C)n3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S2.C2HF3O2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21;3-2(4,5)1(6)7/h8,10,12-13H,4-7H2,1-3H3,(H,15,19);(H,6,7)/t10-,12-,13+;/m1./s1
InChIKeyBTBDQGFLYILAJT-OLNVGVAHSA-N
MW472.51 g/mol
LogP0.67
Rot. Bonds4

About (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022264) has the molecular formula C16H23F3N4O5S2 and a molecular weight of 472.51 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022264
Molecular FormulaC16H23F3N4O5S2
Molecular Weight472.51 g/mol
Exact Mass472.11
IUPAC Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3csc(C)n3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O3S2.C2HF3O2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21;3-2(4,5)1(6)7/h8,10,12-13H,4-7H2,1-3H3,(H,15,19);(H,6,7)/t10-,12-,13+;/m1./s1
InChIKeyBTBDQGFLYILAJT-OLNVGVAHSA-N
XLogP0.67
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022264) is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@@H]2CN(Cc3csc(C)n3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BTBDQGFLYILAJT-OLNVGVAHSA-N. The full InChI is InChI=1S/C14H22N4O3S2.C2HF3O2/c1-9-16-11(8-22-9)6-17-5-10-4-12(14(19)15-2)18(13(10)7-17)23(3,20)21;3-2(4,5)1(6)7/h8,10,12-13H,4-7H2,1-3H3,(H,15,19);(H,6,7)/t10-,12-,13+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.51 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).