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

C16H17F4N5O2S — CID 155834132

IUPAC2-[[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5S.C2HF3O2/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13;3-2(4,5)1(6)7/h1-4,10-11H,5-9H2;(H,6,7)/t10-,11+;
InChIKeyUMOYCWHIJVARQG-NJJJQDLFSA-N
MW419.40 g/mol
LogP2.27
Rot. Bonds3

About 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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-fluoropyrimidin-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 155834132) has the molecular formula C16H17F4N5O2S and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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-fluoropyrimidin-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 CID155834132
Molecular FormulaC16H17F4N5O2S
Molecular Weight419.40 g/mol
Exact Mass419.10
IUPAC Name2-[[(3aR,6aS)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESFc1cnc(N2C[C@H]3CN(Cc4nccs4)C[C@H]3C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16FN5S.C2HF3O2/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13;3-2(4,5)1(6)7/h1-4,10-11H,5-9H2;(H,6,7)/t10-,11+;
InChIKeyUMOYCWHIJVARQG-NJJJQDLFSA-N
XLogP2.27
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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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Related Compounds

2-[[(3aS,6aR)-5-(5-fluoropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-thiazole
CID 98777025
(3aR,6aS)-5-pyrimidin-5-yl-2-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022116
(3aR,6aS)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022216
(3aR,6aS)-2-(5-fluoropyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022217
(3aR,6aS)-2-(5-methylpyrimidin-2-yl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022376
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
2-[(7-Pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155825503
2-[(8-Pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155827111
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
2-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829715
2-[(6,6-Difluoro-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155838245
2-[(2-Pyrimidin-2-yl-2,9-diazaspiro[4.5]decan-9-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839232

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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-fluoropyrimidin-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 155834132) is 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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-fluoropyrimidin-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-fluoropyrimidin-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 Fc1cnc(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-fluoropyrimidin-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 UMOYCWHIJVARQG-NJJJQDLFSA-N. The full InChI is InChI=1S/C14H16FN5S.C2HF3O2/c15-12-3-17-14(18-4-12)20-7-10-5-19(6-11(10)8-20)9-13-16-1-2-21-13;3-2(4,5)1(6)7/h1-4,10-11H,5-9H2;(H,6,7)/t10-,11+;.
What are the key properties of 2-[[(3aR,6aS)-5-(5-fluoropyrimidin-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-fluoropyrimidin-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 419.40 g/mol, XLogP of 2.27, 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-fluoropyrimidin-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 155834132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).