(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C20H26F6N4O5 — CID 155831943

IUPAC(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-6-17-16(18-7-1)20-9-3-14-15(20)2-8-19(14)12-13-4-10-21-11-5-13;2*3-2(4,5)1(6)7/h1,6-7,13-15H,2-5,8-12H2;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyJYVGTQVHXWWIJX-AMTWEWDESA-N
MW516.44 g/mol
LogP2.82
Rot. Bonds3

About (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831943) has the molecular formula C20H26F6N4O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155831943
Molecular FormulaC20H26F6N4O5
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-6-17-16(18-7-1)20-9-3-14-15(20)2-8-19(14)12-13-4-10-21-11-5-13;2*3-2(4,5)1(6)7/h1,6-7,13-15H,2-5,8-12H2;2*(H,6,7)/t14-,15+;;/m1../s1
InChIKeyJYVGTQVHXWWIJX-AMTWEWDESA-N
XLogP2.82
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155831943) is (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@H]3[C@@H]2CCN3CC2CCOCC2)nc1.
What is the InChIKey of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JYVGTQVHXWWIJX-AMTWEWDESA-N. The full InChI is InChI=1S/C16H24N4O.2C2HF3O2/c1-6-17-16(18-7-1)20-9-3-14-15(20)2-8-19(14)12-13-4-10-21-11-5-13;2*3-2(4,5)1(6)7/h1,6-7,13-15H,2-5,8-12H2;2*(H,6,7)/t14-,15+;;/m1../s1.
What are the key properties of (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).