N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C21H17F3N4O5 — CID 118744914

IUPACN-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4O3.C2HF3O2/c24-17(21-9-13-5-2-1-3-6-13)18-22-15-11-23(12-16(15)26-18)19(25)14-7-4-8-20-10-14;3-2(4,5)1(6)7/h1-8,10H,9,11-12H2,(H,21,24);(H,6,7)
InChIKeyKWQJXPONSIPPLA-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.79
Rot. Bonds4

About N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744914) has the molecular formula C21H17F3N4O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744914
Molecular FormulaC21H17F3N4O5
Molecular Weight462.38 g/mol
Exact Mass462.12
IUPAC NameN-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1ccccc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H16N4O3.C2HF3O2/c24-17(21-9-13-5-2-1-3-6-13)18-22-15-11-23(12-16(15)26-18)19(25)14-7-4-8-20-10-14;3-2(4,5)1(6)7/h1-8,10H,9,11-12H2,(H,21,24);(H,6,7)
InChIKeyKWQJXPONSIPPLA-UHFFFAOYSA-N
XLogP2.79
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118744914) is N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccccc1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KWQJXPONSIPPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3.C2HF3O2/c24-17(21-9-13-5-2-1-3-6-13)18-22-15-11-23(12-16(15)26-18)19(25)14-7-4-8-20-10-14;3-2(4,5)1(6)7/h1-8,10H,9,11-12H2,(H,21,24);(H,6,7).
What are the key properties of N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).