4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

C21H22F9N5O6S — CID 127022853

About 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)

4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022853) has the molecular formula C21H22F9N5O6S and a molecular weight of 643.49 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127022853
• Molecular Formula: C21H22F9N5O6S
• Molecular Weight: 643.49 g/mol
• Exact Mass: 643.11
• IUPAC Name: 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)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/C15H19N5S.3C2HF3O2/c1-11-18-12(10-21-11)9-19-7-3-14-13(19)4-8-20(14)15-16-5-2-6-17-15;3*3-2(4,5)1(6)7/h2,5-6,10,13-14H,3-4,7-9H2,1H3;3*(H,6,7)/t13-,14+;;;/m1.../s1
• InChIKey: BTPWNBSYMGKCMK-IEJPZSQASA-N
• XLogP: 3.99
• TPSA: 157.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) (CID 127022853) is 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)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 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is BTPWNBSYMGKCMK-IEJPZSQASA-N. The full InChI is InChI=1S/C15H19N5S.3C2HF3O2/c1-11-18-12(10-21-11)9-19-7-3-14-13(19)4-8-20(14)15-16-5-2-6-17-15;3*3-2(4,5)1(6)7/h2,5-6,10,13-14H,3-4,7-9H2,1H3;3*(H,6,7)/t13-,14+;;;/m1.../s1.

What are the key properties of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)?

4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 643.49 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).