(2S,3aS,6aS)-N-methyl-1-propan-2-yl-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)

C19H26F6N4O5S — CID 171672610

About (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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)

(2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 171672610) has the molecular formula C19H26F6N4O5S and a molecular weight of 536.50 g/mol. Its IUPAC name is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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: (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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: 171672610
• Molecular Formula: C19H26F6N4O5S
• Molecular Weight: 536.50 g/mol
• Exact Mass: 536.15
• IUPAC Name: (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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: CNC(=O)[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4OS.2C2HF3O2/c1-10(2)19-12(15(20)16-3)6-11-7-18(8-13(11)19)9-14-17-4-5-21-14;2*3-2(4,5)1(6)7/h4-5,10-13H,6-9H2,1-3H3,(H,16,20);2*(H,6,7)/t11-,12-,13+;;/m0../s1
• InChIKey: PPIVQEKWKDVXIX-SIPKHNMSSA-N
• XLogP: 2.44
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 171672610) is (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 CNC(=O)[C@@H]1C[C@H]2CN(Cc3nccs3)C[C@H]2N1C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 PPIVQEKWKDVXIX-SIPKHNMSSA-N. The full InChI is InChI=1S/C15H24N4OS.2C2HF3O2/c1-10(2)19-12(15(20)16-3)6-11-7-18(8-13(11)19)9-14-17-4-5-21-14;2*3-2(4,5)1(6)7/h4-5,10-13H,6-9H2,1-3H3,(H,16,20);2*(H,6,7)/t11-,12-,13+;;/m0../s1.

What are the key properties of (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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)?

(2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 536.50 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,6aS)-N-methyl-1-propan-2-yl-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 171672610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).