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

C18H23F6N5O5 — CID 127023748

IUPAC2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-12H,4-5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyRBIVKUAUTZPXQM-QBKBNCOFSA-N
MW503.40 g/mol
LogP1.48
Rot. Bonds3

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

2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023748) has the molecular formula C18H23F6N5O5 and a molecular weight of 503.40 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023748
Molecular FormulaC18H23F6N5O5
Molecular Weight503.40 g/mol
Exact Mass503.16
IUPAC Name2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-12H,4-5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1
InChIKeyRBIVKUAUTZPXQM-QBKBNCOFSA-N
XLogP1.48
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 127023748) is 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)CN1CC[C@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RBIVKUAUTZPXQM-QBKBNCOFSA-N. The full InChI is InChI=1S/C14H21N5O.2C2HF3O2/c1-17(2)13(20)10-18-8-4-12-11(18)5-9-19(12)14-15-6-3-7-16-14;2*3-2(4,5)1(6)7/h3,6-7,11-12H,4-5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m1../s1.
What are the key properties of 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 503.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).