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

C15H21F3N4O5S2 — CID 155848858

IUPAC(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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(Cc3nccs3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S2.C2HF3O2/c1-14-13(18)10-5-9-6-16(8-12-15-3-4-21-12)7-11(9)17(10)22(2,19)20;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyFBYLOCSQGPHGRR-NQHCQCOHSA-N
MW458.48 g/mol
LogP0.36
Rot. Bonds4

About (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155848858) has the molecular formula C15H21F3N4O5S2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155848858
Molecular FormulaC15H21F3N4O5S2
Molecular Weight458.48 g/mol
Exact Mass458.09
IUPAC Name(2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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(Cc3nccs3)C[C@@H]2N1S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O3S2.C2HF3O2/c1-14-13(18)10-5-9-6-16(8-12-15-3-4-21-12)7-11(9)17(10)22(2,19)20;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m1./s1
InChIKeyFBYLOCSQGPHGRR-NQHCQCOHSA-N
XLogP0.36
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458129
(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
CID 97960073
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 127021700
(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
(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
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-propan-2-yl-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 155827180
(3S)-N-methyl-2-(1,3-thiazol-2-ylmethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155834109
(2R,3aS,6aS)-N-(cyclopropylmethyl)-1-methyl-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 155834442
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-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 155852757
(2R,3aR,6aR)-N-methyl-1-propan-2-yl-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 155862628
(2R,3aR,6aR)-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 155863793
(2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 171672610

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155848858) is (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-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(Cc3nccs3)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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBYLOCSQGPHGRR-NQHCQCOHSA-N. The full InChI is InChI=1S/C13H20N4O3S2.C2HF3O2/c1-14-13(18)10-5-9-6-16(8-12-15-3-4-21-12)7-11(9)17(10)22(2,19)20;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3,(H,14,18);(H,6,7)/t9-,10-,11+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-N-methyl-1-methylsulfonyl-5-(1,3-thiazol-2-ylmethyl)-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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 0.36, 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-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).