2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C18H19F6N5O4S — CID 155829270

About 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829270) has the molecular formula C18H19F6N5O4S and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829270
• Molecular Formula: C18H19F6N5O4S
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.11
• IUPAC Name: 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3CN(Cc4nccs4)CC3C2)nc1
• InChI: InChI=1S/C14H17N5S.2C2HF3O2/c1-2-16-14(17-3-1)19-8-11-6-18(7-12(11)9-19)10-13-15-4-5-20-13;2*3-2(4,5)1(6)7/h1-5,11-12H,6-10H2;2*(H,6,7)
• InChIKey: QTBZXOSUADKNRT-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155829270) is 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC3CN(Cc4nccs4)CC3C2)nc1.

What is the InChIKey of 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QTBZXOSUADKNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S.2C2HF3O2/c1-2-16-14(17-3-1)19-8-11-6-18(7-12(11)9-19)10-13-15-4-5-20-13;2*3-2(4,5)1(6)7/h1-5,11-12H,6-10H2;2*(H,6,7).

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

2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).