[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

C23H20FN5O5 — CID 24518264

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20FN5O5/c1-13-14(2)28(11-15-3-6-17(24)7-4-15)22(18(13)10-25)27-21(30)12-34-23(31)16-5-8-19(26)20(9-16)29(32)33/h3-9H,11-12,26H2,1-2H3,(H,27,30)
InChIKeySCJIKGRPOSXKLV-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.45
Rot. Bonds7

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (PubChem CID 24518264) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
PubChem CID24518264
Molecular FormulaC23H20FN5O5
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20FN5O5/c1-13-14(2)28(11-15-3-6-17(24)7-4-15)22(18(13)10-25)27-21(30)12-34-23(31)16-5-8-19(26)20(9-16)29(32)33/h3-9H,11-12,26H2,1-2H3,(H,27,30)
InChIKeySCJIKGRPOSXKLV-UHFFFAOYSA-N
XLogP3.45
TPSA153.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-Fluoro-5-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 5222871
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)-3-nitrobenzoate
CID 8130423
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 8130439
[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 8231325
[2-[(1-Benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9381374
[2-[(1-Benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 9477523
[2-[(3-Cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 9477540
[2-(4-Fluoro-2-nitroanilino)-2-oxoethyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 16288208
[2-[[3-Cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571164
[2-[[3-Cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571165
[2-[(3-Cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-Cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate
CID 16595410

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate (CID 24518264) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N)c([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
The InChIKey is SCJIKGRPOSXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O5/c1-13-14(2)28(11-15-3-6-17(24)7-4-15)22(18(13)10-25)27-21(30)12-34-23(31)16-5-8-19(26)20(9-16)29(32)33/h3-9H,11-12,26H2,1-2H3,(H,27,30).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate has a molecular weight of 465.44 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 24518264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).