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

C24H33F9N4O7S — CID 155844648

IUPAC(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@H]3C[C@H](C(=O)NCCN(C)C)N(C)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4OS.3C2HF3O2/c1-13-5-6-15(24-13)11-22-10-14-9-16(21(4)17(14)12-22)18(23)19-7-8-20(2)3;3*3-2(4,5)1(6)7/h5-6,14,16-17H,7-12H2,1-4H3,(H,19,23);3*(H,6,7)/t14-,16-,17+;;;/m1.../s1
InChIKeyGUHSSFLRAQTQRN-YAYOKMCNSA-N
MW692.60 g/mol
LogP3.14
Rot. Bonds6

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

(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155844648) has the molecular formula C24H33F9N4O7S and a molecular weight of 692.60 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155844648
Molecular FormulaC24H33F9N4O7S
Molecular Weight692.60 g/mol
Exact Mass692.19
IUPAC Name(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2C[C@H]3C[C@H](C(=O)NCCN(C)C)N(C)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H30N4OS.3C2HF3O2/c1-13-5-6-15(24-13)11-22-10-14-9-16(21(4)17(14)12-22)18(23)19-7-8-20(2)3;3*3-2(4,5)1(6)7/h5-6,14,16-17H,7-12H2,1-4H3,(H,19,23);3*(H,6,7)/t14-,16-,17+;;;/m1.../s1
InChIKeyGUHSSFLRAQTQRN-YAYOKMCNSA-N
XLogP3.14
TPSA150.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.60
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 155844648) is (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2C[C@H]3C[C@H](C(=O)NCCN(C)C)N(C)[C@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GUHSSFLRAQTQRN-YAYOKMCNSA-N. The full InChI is InChI=1S/C18H30N4OS.3C2HF3O2/c1-13-5-6-15(24-13)11-22-10-14-9-16(21(4)17(14)12-22)18(23)19-7-8-20(2)3;3*3-2(4,5)1(6)7/h5-6,14,16-17H,7-12H2,1-4H3,(H,19,23);3*(H,6,7)/t14-,16-,17+;;;/m1.../s1.
What are the key properties of (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 692.60 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-N-[2-(dimethylamino)ethyl]-1-methyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).