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

C18H22F3N5O2S — CID 155848846

IUPAC2-[[(3aR,6aS)-5-(5-ethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5S.C2HF3O2/c1-2-12-5-18-16(19-6-12)21-9-13-7-20(8-14(13)10-21)11-15-17-3-4-22-15;3-2(4,5)1(6)7/h3-6,13-14H,2,7-11H2,1H3;(H,6,7)/t13-,14+;
InChIKeyKBXFZMJQOHLJPZ-KAECKJJSSA-N
MW429.47 g/mol
LogP2.70
Rot. Bonds4

About 2-[[(3aR,6aS)-5-(5-ethylpyrimidin-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-ethylpyrimidin-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 155848846) has the molecular formula C18H22F3N5O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-(5-ethylpyrimidin-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-ethylpyrimidin-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 CID155848846
Molecular FormulaC18H22F3N5O2S
Molecular Weight429.47 g/mol
Exact Mass429.14
IUPAC Name2-[[(3aR,6aS)-5-(5-ethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N5S.C2HF3O2/c1-2-12-5-18-16(19-6-12)21-9-13-7-20(8-14(13)10-21)11-15-17-3-4-22-15;3-2(4,5)1(6)7/h3-6,13-14H,2,7-11H2,1H3;(H,6,7)/t13-,14+;
InChIKeyKBXFZMJQOHLJPZ-KAECKJJSSA-N
XLogP2.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-(5-ethylpyrimidin-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-ethylpyrimidin-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 155848846) is 2-[[(3aR,6aS)-5-(5-ethylpyrimidin-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-ethylpyrimidin-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-ethylpyrimidin-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 CCc1cnc(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-ethylpyrimidin-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 KBXFZMJQOHLJPZ-KAECKJJSSA-N. The full InChI is InChI=1S/C16H21N5S.C2HF3O2/c1-2-12-5-18-16(19-6-12)21-9-13-7-20(8-14(13)10-21)11-15-17-3-4-22-15;3-2(4,5)1(6)7/h3-6,13-14H,2,7-11H2,1H3;(H,6,7)/t13-,14+;.
What are the key properties of 2-[[(3aR,6aS)-5-(5-ethylpyrimidin-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-ethylpyrimidin-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 429.47 g/mol, XLogP of 2.70, 4 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-ethylpyrimidin-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 155848846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).