(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

C16H16F4N4O3S — CID 127022259

IUPAC(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1csc([C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN4OS.C2HF3O2/c1-8-7-21-13(18-8)11-2-9-5-19(6-12(9)20-11)14-16-3-10(15)4-17-14;3-2(4,5)1(6)7/h3-4,7,9,11-12H,2,5-6H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeyLBMRBYGDHINVKN-NUZGNSGISA-N
MW420.39 g/mol
LogP2.98
Rot. Bonds2

About (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid

(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 127022259) has the molecular formula C16H16F4N4O3S and a molecular weight of 420.39 g/mol. Its IUPAC name is (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID127022259
Molecular FormulaC16H16F4N4O3S
Molecular Weight420.39 g/mol
Exact Mass420.09
IUPAC Name(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1csc([C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15FN4OS.C2HF3O2/c1-8-7-21-13(18-8)11-2-9-5-19(6-12(9)20-11)14-16-3-10(15)4-17-14;3-2(4,5)1(6)7/h3-4,7,9,11-12H,2,5-6H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1
InChIKeyLBMRBYGDHINVKN-NUZGNSGISA-N
XLogP2.98
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid (CID 127022259) is (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is Cc1csc([C@@H]2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3O2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is LBMRBYGDHINVKN-NUZGNSGISA-N. The full InChI is InChI=1S/C14H15FN4OS.C2HF3O2/c1-8-7-21-13(18-8)11-2-9-5-19(6-12(9)20-11)14-16-3-10(15)4-17-14;3-2(4,5)1(6)7/h3-4,7,9,11-12H,2,5-6H2,1H3;(H,6,7)/t9-,11-,12+;/m0./s1.
What are the key properties of (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid?
(2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 420.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,6aS)-5-(5-fluoropyrimidin-2-yl)-2-(4-methyl-1,3-thiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).