5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

C23H26F3N3O3 — CID 161415412

IUPAC5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC(F)(F)C1
InChIInChI=1S/C23H26F3N3O3/c1-6-22(10-23(25,26)11-22)28-21(32)19(30)18-13(3)17(14(4)29(18)5)20(31)27-15-7-8-16(24)12(2)9-15/h7-9H,6,10-11H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyWMEMRXBRMOQEII-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.22
Rot. Bonds6

About 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide

5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 161415412) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID161415412
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC(F)(F)C1
InChIInChI=1S/C23H26F3N3O3/c1-6-22(10-23(25,26)11-22)28-21(32)19(30)18-13(3)17(14(4)29(18)5)20(31)27-15-7-8-16(24)12(2)9-15/h7-9H,6,10-11H2,1-5H3,(H,27,31)(H,28,32)
InChIKeyWMEMRXBRMOQEII-UHFFFAOYSA-N
XLogP4.22
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[[3-fluoro-1-(hydroxymethyl)-3-methylcyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161359657
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146476405
5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450427
5-[2-[(1-carbamoylcyclopentyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449776
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
ethenone;N-ethyl-4-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-4-methylpiperidine-1-carboxamide
CID 161317510
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450244
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide (CID 161415412) is 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is CCC1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C)c3)c(C)n2C)CC(F)(F)C1.
What is the InChIKey of 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is WMEMRXBRMOQEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c1-6-22(10-23(25,26)11-22)28-21(32)19(30)18-13(3)17(14(4)29(18)5)20(31)27-15-7-8-16(24)12(2)9-15/h7-9H,6,10-11H2,1-5H3,(H,27,31)(H,28,32).
What are the key properties of 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide?
5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 449.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 161415412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).