4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide

C21H17F2N3O3 — CID 130421469

IUPAC4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)NCc2ccccc2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H17F2N3O3/c1-26-12-14(19(27)21(29)24-11-13-5-3-2-4-6-13)9-18(26)20(28)25-15-7-8-16(22)17(23)10-15/h2-10,12H,11H2,1H3,(H,24,29)(H,25,28)
InChIKeyDUCQVGRWDLXHBC-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.05
Rot. Bonds6

About 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide

4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 130421469) has the molecular formula C21H17F2N3O3 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
PubChem CID130421469
Molecular FormulaC21H17F2N3O3
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C(=O)C(=O)NCc2ccccc2)cc1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H17F2N3O3/c1-26-12-14(19(27)21(29)24-11-13-5-3-2-4-6-13)9-18(26)20(28)25-15-7-8-16(22)17(23)10-15/h2-10,12H,11H2,1H3,(H,24,29)(H,25,28)
InChIKeyDUCQVGRWDLXHBC-UHFFFAOYSA-N
XLogP3.05
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.05
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

Indole-3-glyoxylamide, N-isopropyl-1-methyl-
CID 41501
1-(2-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 7802604
N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 1489242
Pyrrole-2-carboxamide, 4-acetyl-N-benzyl-3,5-dimethyl-
CID 211019
(s)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1h-indole-3-carboxamide
CID 125181260
N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
CID 11085165
3-[6-(But-3-En-1-Yl)-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl]-N,N-Dimethylbenzamide
CID 119081691
3-{6-[(2e)-But-2-En-1-Yl]-7-Oxo-6,7-Dihydro-1h-Pyrrolo[2,3-C]pyridin-4-Yl}-N,N-Dimethylbenzamide
CID 121335190
2-Amino-3-(4-fluorobenzoyl)indolizine-1-carboxamide
CID 5306648
1-(4-benzoylpiperazin-1-yl)-2-(4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506237
3-{7-Fluoro-4-oxo-4H,5H-pyrrolo[1,2-A]quinoxalin-5-YL}-N-(2-phenylethyl)propanamide
CID 16017974
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-(2-fluorophenyl)butanamide
CID 4382156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide (CID 130421469) is 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide is Cn1cc(C(=O)C(=O)NCc2ccccc2)cc1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is DUCQVGRWDLXHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3/c1-26-12-14(19(27)21(29)24-11-13-5-3-2-4-6-13)9-18(26)20(28)25-15-7-8-16(22)17(23)10-15/h2-10,12H,11H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide?
4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 397.38 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130421469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).