5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide

C20H23F2N3O4 — CID 146476276

IUPAC5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H23F2N3O4/c1-10-14(18(27)23-11-7-8-12(21)13(22)9-11)17(29-6)15(25(10)5)16(26)19(28)24-20(2,3)4/h7-9H,1-6H3,(H,23,27)(H,24,28)
InChIKeyIEMQANQSGBNAJE-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.97
Rot. Bonds5

About 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide

5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide (PubChem CID 146476276) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
PubChem CID146476276
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide
SMILESCOc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)C
InChIInChI=1S/C20H23F2N3O4/c1-10-14(18(27)23-11-7-8-12(21)13(22)9-11)17(29-6)15(25(10)5)16(26)19(28)24-20(2,3)4/h7-9H,1-6H3,(H,23,27)(H,24,28)
InChIKeyIEMQANQSGBNAJE-UHFFFAOYSA-N
XLogP2.97
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
4-N-tert-butyl-1-N-(3,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 48846340
5-[2-(tert-butylamino)-2-oxoacetyl]-4-chloro-N-(4-fluoro-3-methylphenyl)-1,2-dimethylpyrrole-3-carboxamide;4-chloro-5-[2-(2,2-dimethylpropylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2-dimethylpyrrole-3-carboxamide;4-chloro-N-(4-fluoro-3-methylphenyl)-1,2-dimethyl-5-[2-(2-methylbutan-2-ylamino)-2-oxoacetyl]pyrrole-3-carboxamide
CID 159784002
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(5-methyl-1,3-thiazol-2-yl)propan-2-ylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146450521
1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-2,4-dimethyl-5-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158177426
N-(4-fluoro-3-methylphenyl)-5-[2-[[1-(4-hydroxypiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449795
1-tert-butyl-3-(3,4-difluorophenyl)urea
CID 78786872
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
[2-[[2-[5-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]-2-methylpropyl] 2,2-dimethylpropanoate
CID 155177309
3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]propyl dihydrogen phosphate
CID 146512569

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide?
The IUPAC name of 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide (CID 146476276) is 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide is COc1c(C(=O)Nc2ccc(F)c(F)c2)c(C)n(C)c1C(=O)C(=O)NC(C)(C)C.
What is the InChIKey of 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide?
The InChIKey is IEMQANQSGBNAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-10-14(18(27)23-11-7-8-12(21)13(22)9-11)17(29-6)15(25(10)5)16(26)19(28)24-20(2,3)4/h7-9H,1-6H3,(H,23,27)(H,24,28).
What are the key properties of 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide?
5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide has a molecular weight of 407.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-4-methoxy-1,2-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146476276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).