[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

C23H21FN4O3 — CID 9477523

IUPAC[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(F)cc2N)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H21FN4O3/c1-14-15(2)28(12-16-6-4-3-5-7-16)22(19(14)11-25)27-21(29)13-31-23(30)18-9-8-17(24)10-20(18)26/h3-10H,12-13,26H2,1-2H3,(H,27,29)
InChIKeyBMVXYWLETNXWDV-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.54
Rot. Bonds6

About [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate

[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 9477523) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID9477523
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(F)cc2N)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H21FN4O3/c1-14-15(2)28(12-16-6-4-3-5-7-16)22(19(14)11-25)27-21(29)13-31-23(30)18-9-8-17(24)10-20(18)26/h3-10H,12-13,26H2,1-2H3,(H,27,29)
InChIKeyBMVXYWLETNXWDV-UHFFFAOYSA-N
XLogP3.54
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 9477523) is [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(F)cc2N)n(Cc2ccccc2)c1C.
What is the InChIKey of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is BMVXYWLETNXWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-15(2)28(12-16-6-4-3-5-7-16)22(19(14)11-25)27-21(29)13-31-23(30)18-9-8-17(24)10-20(18)26/h3-10H,12-13,26H2,1-2H3,(H,27,29).
What are the key properties of [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 420.44 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 9477523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).