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

C23H18ClFN4O5 — CID 24520895

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H18ClFN4O5/c1-13-14(2)28(11-15-3-6-17(25)7-4-15)22(19(13)10-26)27-21(30)12-34-23(31)18-9-16(24)5-8-20(18)29(32)33/h3-9H,11-12H2,1-2H3,(H,27,30)
InChIKeyMEDMXHVVYPYWAQ-UHFFFAOYSA-N
MW484.87 g/mol
LogP4.52
Rot. Bonds7

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

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 24520895) has the molecular formula C23H18ClFN4O5 and a molecular weight of 484.87 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID24520895
Molecular FormulaC23H18ClFN4O5
Molecular Weight484.87 g/mol
Exact Mass484.09
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H18ClFN4O5/c1-13-14(2)28(11-15-3-6-17(25)7-4-15)22(19(13)10-26)27-21(30)12-34-23(31)18-9-16(24)5-8-20(18)29(32)33/h3-9H,11-12H2,1-2H3,(H,27,30)
InChIKeyMEDMXHVVYPYWAQ-UHFFFAOYSA-N
XLogP4.52
TPSA127.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.87
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 24520888
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 24521503
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16571164
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 27011810
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 46821894
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16605361
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 25314068
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 26299435
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 16797438

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 24520895) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2cc(Cl)ccc2[N+](=O)[O-])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] 5-chloro-2-nitrobenzoate?
The InChIKey is MEDMXHVVYPYWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O5/c1-13-14(2)28(11-15-3-6-17(25)7-4-15)22(19(13)10-26)27-21(30)12-34-23(31)18-9-16(24)5-8-20(18)29(32)33/h3-9H,11-12H2,1-2H3,(H,27,30).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 484.87 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 24520895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).