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

C17H20F3N5O2S — CID 155840546

IUPAC2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5S.C2HF3O2/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7)/t12-,13+;
InChIKeyNAJPWGOUVPQTOR-OEEJBDNKSA-N
MW415.44 g/mol
LogP2.44
Rot. Bonds3

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

2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 155840546) has the molecular formula C17H20F3N5O2S and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID155840546
Molecular FormulaC17H20F3N5O2S
Molecular Weight415.44 g/mol
Exact Mass415.13
IUPAC Name2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19N5S.C2HF3O2/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7)/t12-,13+;
InChIKeyNAJPWGOUVPQTOR-OEEJBDNKSA-N
XLogP2.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 155840546) is 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NAJPWGOUVPQTOR-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H19N5S.C2HF3O2/c1-11-4-17-15(18-5-11)20-8-12-6-19(7-13(12)9-20)10-14-16-2-3-21-14;3-2(4,5)1(6)7/h2-5,12-13H,6-10H2,1H3;(H,6,7)/t12-,13+;.
What are the key properties of 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 415.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-5-(5-methylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).