(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H25F6N3O6S — CID 127021810

IUPAC(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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(Cc3ccc(C)s3)C[C@H]2N1C(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18;2*3-2(4,5)1(6)7/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,14-,15+;;/m0../s1
InChIKeyOXVDOTAUWHAEMR-GMSLBMLDSA-N
MW549.49 g/mol
LogP2.49
Rot. Bonds3

About (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021810) has the molecular formula C20H25F6N3O6S and a molecular weight of 549.49 g/mol. Its IUPAC name is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021810
Molecular FormulaC20H25F6N3O6S
Molecular Weight549.49 g/mol
Exact Mass549.14
IUPAC Name(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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(Cc3ccc(C)s3)C[C@H]2N1C(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18;2*3-2(4,5)1(6)7/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,14-,15+;;/m0../s1
InChIKeyOXVDOTAUWHAEMR-GMSLBMLDSA-N
XLogP2.49
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127021810) is (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-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(Cc3ccc(C)s3)C[C@H]2N1C(C)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OXVDOTAUWHAEMR-GMSLBMLDSA-N. The full InChI is InChI=1S/C16H23N3O2S.2C2HF3O2/c1-10-4-5-13(22-10)8-18-7-12-6-14(16(21)17-3)19(11(2)20)15(12)9-18;2*3-2(4,5)1(6)7/h4-5,12,14-15H,6-9H2,1-3H3,(H,17,21);2*(H,6,7)/t12-,14-,15+;;/m0../s1.
What are the key properties of (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 549.49 g/mol, XLogP of 2.49, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-1-acetyl-N-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).