(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C21H24F6N4O6S — CID 127022829

IUPAC(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13;2*3-2(4,5)1(6)7/h4-5,10,14-16H,3,6-9H2,1-2H3;2*(H,6,7)/t14-,15+,16-;;/m0../s1
InChIKeyUCADFKFXMHTPRD-GHDHQEDTSA-N
MW574.50 g/mol
LogP3.49
Rot. Bonds5

About (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127022829) has the molecular formula C21H24F6N4O6S and a molecular weight of 574.50 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127022829
Molecular FormulaC21H24F6N4O6S
Molecular Weight574.50 g/mol
Exact Mass574.13
IUPAC Name(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13;2*3-2(4,5)1(6)7/h4-5,10,14-16H,3,6-9H2,1-2H3;2*(H,6,7)/t14-,15+,16-;;/m0../s1
InChIKeyUCADFKFXMHTPRD-GHDHQEDTSA-N
XLogP3.49
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127022829) is (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is CCc1cnc(N2C[C@H](OCc3csc(C)n3)[C@H]3COC[C@H]32)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UCADFKFXMHTPRD-GHDHQEDTSA-N. The full InChI is InChI=1S/C17H22N4O2S.2C2HF3O2/c1-3-12-4-18-17(19-5-12)21-6-16(14-8-22-9-15(14)21)23-7-13-10-24-11(2)20-13;2*3-2(4,5)1(6)7/h4-5,10,14-16H,3,6-9H2,1-2H3;2*(H,6,7)/t14-,15+,16-;;/m0../s1.
What are the key properties of (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-(5-ethylpyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).