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

C23H29F9N4O7S — CID 127023931

About (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023931) has the molecular formula C23H29F9N4O7S and a molecular weight of 676.55 g/mol. Its IUPAC name is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023931
• Molecular Formula: C23H29F9N4O7S
• Molecular Weight: 676.55 g/mol
• Exact Mass: 676.16
• IUPAC Name: (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C[C@H]3C[C@H](C(=O)NCC4CC4)N(C)[C@H]3C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N4OS.3C2HF3O2/c1-11-19-14(10-23-11)8-21-7-13-5-15(20(2)16(13)9-21)17(22)18-6-12-3-4-12;3*3-2(4,5)1(6)7/h10,12-13,15-16H,3-9H2,1-2H3,(H,18,22);3*(H,6,7)/t13-,15-,16+;;;/m1.../s1
• InChIKey: CWPURHIUBKIDFQ-SRBQTWELSA-N
• XLogP: 3.38
• TPSA: 160.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.55
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 127023931) is (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C[C@H]3C[C@H](C(=O)NCC4CC4)N(C)[C@H]3C2)cs1.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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CWPURHIUBKIDFQ-SRBQTWELSA-N. The full InChI is InChI=1S/C17H26N4OS.3C2HF3O2/c1-11-19-14(10-23-11)8-21-7-13-5-15(20(2)16(13)9-21)17(22)18-6-12-3-4-12;3*3-2(4,5)1(6)7/h10,12-13,15-16H,3-9H2,1-2H3,(H,18,22);3*(H,6,7)/t13-,15-,16+;;;/m1.../s1.

What are the key properties of (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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 676.55 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aR,6aR)-N-(cyclopropylmethyl)-1-methyl-5-[(2-methyl-1,3-thiazol-4-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 127023931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).