(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)

C20H26F6N4O5S — CID 155834442

About (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)

(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) (PubChem CID 155834442) has the molecular formula C20H26F6N4O5S and a molecular weight of 548.51 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 155834442
• Molecular Formula: C20H26F6N4O5S
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.15
• IUPAC Name: (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)
• SMILES: CN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H24N4OS.2C2HF3O2/c1-19-13(16(21)18-7-11-2-3-11)6-12-8-20(9-14(12)19)10-15-17-4-5-22-15;2*3-2(4,5)1(6)7/h4-5,11-14H,2-3,6-10H2,1H3,(H,18,21);2*(H,6,7)/t12-,13+,14+;;/m0../s1
• InChIKey: OYWNXNMRHQHFKN-BCIMQBNMSA-N
• XLogP: 2.44
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is CN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3nccs3)C[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (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)?

The InChIKey is OYWNXNMRHQHFKN-BCIMQBNMSA-N. The full InChI is InChI=1S/C16H24N4OS.2C2HF3O2/c1-19-13(16(21)18-7-11-2-3-11)6-12-8-20(9-14(12)19)10-15-17-4-5-22-15;2*3-2(4,5)1(6)7/h4-5,11-14H,2-3,6-10H2,1H3,(H,18,21);2*(H,6,7)/t12-,13+,14+;;/m0../s1.

What are the key properties of (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)?

(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) has a molecular weight of 548.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 155834442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).