[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

C17H21F3N4O4 — CID 155848932

IUPAC[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O2.C2HF3O2/c20-14(11-4-9-21-10-11)18-7-2-13-12(18)3-8-19(13)15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-13H,2-4,7-10H2;(H,6,7)/t11?,12-,13+;/m1./s1
InChIKeyJQGGAPWZJNJANB-VHBLZNKNSA-N
MW402.37 g/mol
LogP1.33
Rot. Bonds2

About [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848932) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155848932
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Name[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(C1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N4O2.C2HF3O2/c20-14(11-4-9-21-10-11)18-7-2-13-12(18)3-8-19(13)15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-13H,2-4,7-10H2;(H,6,7)/t11?,12-,13+;/m1./s1
InChIKeyJQGGAPWZJNJANB-VHBLZNKNSA-N
XLogP1.33
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 155848932) is [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is O=C(C1CCOC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is JQGGAPWZJNJANB-VHBLZNKNSA-N. The full InChI is InChI=1S/C15H20N4O2.C2HF3O2/c20-14(11-4-9-21-10-11)18-7-2-13-12(18)3-8-19(13)15-16-5-1-6-17-15;3-2(4,5)1(6)7/h1,5-6,11-13H,2-4,7-10H2;(H,6,7)/t11?,12-,13+;/m1./s1.
What are the key properties of [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 402.37 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(oxolan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).