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

C17H22F3N5O3 — CID 127023422

IUPAC[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c21-15(18-8-1-2-9-18)20-11-5-12-13(20)4-10-19(12)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12-13H,1-2,4-5,8-11H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyRDTYDYVATUUPAP-JHEYCYPBSA-N
MW401.39 g/mol
LogP1.98
Rot. Bonds1

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

[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023422) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 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]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127023422
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC Name[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c21-15(18-8-1-2-9-18)20-11-5-12-13(20)4-10-19(12)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12-13H,1-2,4-5,8-11H2;(H,6,7)/t12-,13+;/m0./s1
InChIKeyRDTYDYVATUUPAP-JHEYCYPBSA-N
XLogP1.98
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid (CID 127023422) is [(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RDTYDYVATUUPAP-JHEYCYPBSA-N. The full InChI is InChI=1S/C15H21N5O.C2HF3O2/c21-15(18-8-1-2-9-18)20-11-5-12-13(20)4-10-19(12)14-16-6-3-7-17-14;3-2(4,5)1(6)7/h3,6-7,12-13H,1-2,4-5,8-11H2;(H,6,7)/t12-,13+;/m0./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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).