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

C23H20ClFN4O3 — CID 24520888

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20ClFN4O3/c1-13-14(2)29(11-15-3-6-17(25)7-4-15)22(18(13)10-26)28-21(30)12-32-23(31)16-5-8-19(24)20(27)9-16/h3-9H,11-12,27H2,1-2H3,(H,28,30)
InChIKeyAFPTXOGZKZTFNA-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.20
Rot. Bonds6

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

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 24520888) has the molecular formula C23H20ClFN4O3 and a molecular weight of 454.89 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID24520888
Molecular FormulaC23H20ClFN4O3
Molecular Weight454.89 g/mol
Exact Mass454.12
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20ClFN4O3/c1-13-14(2)29(11-15-3-6-17(25)7-4-15)22(18(13)10-26)28-21(30)12-32-23(31)16-5-8-19(24)20(27)9-16/h3-9H,11-12,27H2,1-2H3,(H,28,30)
InChIKeyAFPTXOGZKZTFNA-UHFFFAOYSA-N
XLogP4.20
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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] 5-chloro-2-nitrobenzoate
CID 24520895
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55994062
[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-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 46660284
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571518
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 39602145
[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-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730289
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 24521034

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 24520888) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)c(N)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] 3-amino-4-chlorobenzoate?
The InChIKey is AFPTXOGZKZTFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O3/c1-13-14(2)29(11-15-3-6-17(25)7-4-15)22(18(13)10-26)28-21(30)12-32-23(31)16-5-8-19(24)20(27)9-16/h3-9H,11-12,27H2,1-2H3,(H,28,30).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 454.89 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 24520888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).