4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide

C20H22F2N4O3 — CID 154994026

IUPAC4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(N2COc3cc(C(=O)N4CC(C)C(F)(F)C4)[nH]c32)cc1C
InChIInChI=1S/C20H22F2N4O3/c1-11-6-13(4-5-14(11)18(27)23-3)26-10-29-16-7-15(24-17(16)26)19(28)25-8-12(2)20(21,22)9-25/h4-7,12,24H,8-10H2,1-3H3,(H,23,27)
InChIKeyPZQOEYZUHRYTMQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.90
Rot. Bonds3

About 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide

4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide (PubChem CID 154994026) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide
PubChem CID154994026
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC Name4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(N2COc3cc(C(=O)N4CC(C)C(F)(F)C4)[nH]c32)cc1C
InChIInChI=1S/C20H22F2N4O3/c1-11-6-13(4-5-14(11)18(27)23-3)26-10-29-16-7-15(24-17(16)26)19(28)25-8-12(2)20(21,22)9-25/h4-7,12,24H,8-10H2,1-3H3,(H,23,27)
InChIKeyPZQOEYZUHRYTMQ-UHFFFAOYSA-N
XLogP2.90
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-[5-(2-fluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993928
Tert-butyl 4-[5-(2,2-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoate
CID 154993931
(2Z)-4-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-(methoxymethylhydrazinylidene)pyridine-1-carbaldehyde
CID 154993946
2-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-5-methyl-1,4-dihydropyrrolo[3,4-b]pyrrol-6-one
CID 154993947
5-[5-(3,3-Difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]isoindol-1-one
CID 154993957
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-fluoro-N-methylbenzamide
CID 154993959
5-[5-(3,3-difluoropyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-2-methoxy-3H-isoindol-1-one
CID 154994222
2-ethoxy-5-[5-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3H-isoindol-1-one
CID 154994225
6-[6-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2H-isoquinolin-1-one
CID 154994346
(3,3-Difluoropyrrolidin-1-yl)-[3-[4-[ethylamino(hydroxy)methyl]-3-hydroxyphenyl]-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]methanone
CID 154994388
4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde
CID 154994397
4-[5-(4,4-Difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
CID 154994515

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide (CID 154994026) is 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(N2COc3cc(C(=O)N4CC(C)C(F)(F)C4)[nH]c32)cc1C.
What is the InChIKey of 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide?
The InChIKey is PZQOEYZUHRYTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-11-6-13(4-5-14(11)18(27)23-3)26-10-29-16-7-15(24-17(16)26)19(28)25-8-12(2)20(21,22)9-25/h4-7,12,24H,8-10H2,1-3H3,(H,23,27).
What are the key properties of 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide?
4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide has a molecular weight of 404.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,3-difluoro-4-methylpyrrolidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-N,2-dimethylbenzamide is sourced from PubChem (CID 154994026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).