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

C25H24FN5O5 — CID 24521530

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H24FN5O5/c1-15-16(2)30(13-17-5-8-19(26)9-6-17)24(20(15)12-27)28-23(32)14-36-25(33)18-7-10-21(29(3)4)22(11-18)31(34)35/h5-11H,13-14H2,1-4H3,(H,28,32)
InChIKeyVZDDQRALKYPUJR-UHFFFAOYSA-N
MW493.50 g/mol
LogP3.93
Rot. Bonds8

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

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 24521530) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID24521530
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C25H24FN5O5/c1-15-16(2)30(13-17-5-8-19(26)9-6-17)24(20(15)12-27)28-23(32)14-36-25(33)18-7-10-21(29(3)4)22(11-18)31(34)35/h5-11H,13-14H2,1-4H3,(H,28,32)
InChIKeyVZDDQRALKYPUJR-UHFFFAOYSA-N
XLogP3.93
TPSA130.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3647272
[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 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 8131783
[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] 2-amino-4-fluorobenzoate
CID 9477523
[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-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 24521530) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(N(C)C)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-(dimethylamino)-3-nitrobenzoate?
The InChIKey is VZDDQRALKYPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-15-16(2)30(13-17-5-8-19(26)9-6-17)24(20(15)12-27)28-23(32)14-36-25(33)18-7-10-21(29(3)4)22(11-18)31(34)35/h5-11H,13-14H2,1-4H3,(H,28,32).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 493.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 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-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 24521530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).