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

C21H16F4N4O5 — CID 155835708

IUPACN-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15FN4O3.C2HF3O2/c20-14-5-1-3-12(7-14)8-22-17(25)18-23-15-10-24(11-16(15)27-18)19(26)13-4-2-6-21-9-13;3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,22,25);(H,6,7)
InChIKeyIFDXTHHISRKWJI-UHFFFAOYSA-N
MW480.37 g/mol
LogP2.93
Rot. Bonds4

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

N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155835708) has the molecular formula C21H16F4N4O5 and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155835708
Molecular FormulaC21H16F4N4O5
Molecular Weight480.37 g/mol
Exact Mass480.11
IUPAC NameN-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccc(F)c1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H15FN4O3.C2HF3O2/c20-14-5-1-3-12(7-14)8-22-17(25)18-23-15-10-24(11-16(15)27-18)19(26)13-4-2-6-21-9-13;3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,22,25);(H,6,7)
InChIKeyIFDXTHHISRKWJI-UHFFFAOYSA-N
XLogP2.93
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3-Fluoro-4-pyridinyl)-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone
CID 97406077
5-acetyl-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442825
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442827
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442828
[2-(4-Methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442833
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone
CID 97442834
[2-(Diethylaminomethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-(3-fluoro-4-pyridinyl)methanone
CID 97520338
5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525793
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525798
N-({2-Benzyl-1-oxo-1H,2H,3H,4H-pyrrolo[1,2-A]pyrazin-3-YL}methyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 91909747
2-[1-(2,4-Dimethyl-1,3-oxazole-5-carbonyl)pyrrolidin-2-YL]-5-[(3-fluorophenyl)methyl]pyridine
CID 110263964
1H-indol-5-yl-[2-(piperidin-1-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742773

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155835708) is N-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccc(F)c1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IFDXTHHISRKWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O3.C2HF3O2/c20-14-5-1-3-12(7-14)8-22-17(25)18-23-15-10-24(11-16(15)27-18)19(26)13-4-2-6-21-9-13;3-2(4,5)1(6)7/h1-7,9H,8,10-11H2,(H,22,25);(H,6,7).
What are the key properties of N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[(3-fluorophenyl)methyl]-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 480.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-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 155835708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).