(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C16H19F3N4O3 — CID 155829408

IUPAC(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O.C2HF3O2/c1-2-9-17-12-6-10-18(11(12)4-5-13(17)19)14-15-7-3-8-16-14;3-2(4,5)1(6)7/h2-3,7-8,11-12H,1,4-6,9-10H2;(H,6,7)/t11-,12-;/m1./s1
InChIKeyGLGFECHOFUSSOU-MNMPKAIFSA-N
MW372.35 g/mol
LogP1.87
Rot. Bonds3

About (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155829408) has the molecular formula C16H19F3N4O3 and a molecular weight of 372.35 g/mol. Its IUPAC name is (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
PubChem CID155829408
Molecular FormulaC16H19F3N4O3
Molecular Weight372.35 g/mol
Exact Mass372.14
IUPAC Name(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1C(=O)CC[C@@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4O.C2HF3O2/c1-2-9-17-12-6-10-18(11(12)4-5-13(17)19)14-15-7-3-8-16-14;3-2(4,5)1(6)7/h2-3,7-8,11-12H,1,4-6,9-10H2;(H,6,7)/t11-,12-;/m1./s1
InChIKeyGLGFECHOFUSSOU-MNMPKAIFSA-N
XLogP1.87
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155829408) is (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2c1ncccn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is GLGFECHOFUSSOU-MNMPKAIFSA-N. The full InChI is InChI=1S/C14H18N4O.C2HF3O2/c1-2-9-17-12-6-10-18(11(12)4-5-13(17)19)14-15-7-3-8-16-14;3-2(4,5)1(6)7/h2-3,7-8,11-12H,1,4-6,9-10H2;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?
(3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 372.35 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-prop-2-enyl-1-pyrimidin-2-yl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).