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

C21H27F6N3O5S — CID 127023733

IUPAC(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3ccsc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3OS.2C2HF3O2/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13;2*3-2(4,5)1(6)7/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21);2*(H,6,7)/t14-,15-,16+;;/m1../s1
InChIKeyRJBASSGSDMUCBA-DJJRUWCQSA-N
MW547.52 g/mol
LogP3.05
Rot. Bonds5

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

(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023733) has the molecular formula C21H27F6N3O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023733
Molecular FormulaC21H27F6N3O5S
Molecular Weight547.52 g/mol
Exact Mass547.16
IUPAC Name(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3ccsc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3OS.2C2HF3O2/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13;2*3-2(4,5)1(6)7/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21);2*(H,6,7)/t14-,15-,16+;;/m1../s1
InChIKeyRJBASSGSDMUCBA-DJJRUWCQSA-N
XLogP3.05
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-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 (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023733) is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-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 (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(Cc3ccsc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RJBASSGSDMUCBA-DJJRUWCQSA-N. The full InChI is InChI=1S/C17H25N3OS.2C2HF3O2/c1-19-15(17(21)18-7-12-2-3-12)6-14-9-20(10-16(14)19)8-13-4-5-22-11-13;2*3-2(4,5)1(6)7/h4-5,11-12,14-16H,2-3,6-10H2,1H3,(H,18,21);2*(H,6,7)/t14-,15-,16+;;/m1../s1.
What are the key properties of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-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 547.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-(thiophen-3-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 127023733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).