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

C22H25FN4O3 — CID 9477540

IUPAC[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(F)cc2N)n(C2CCCCC2)c1C
InChIInChI=1S/C22H25FN4O3/c1-13-14(2)27(16-6-4-3-5-7-16)21(18(13)11-24)26-20(28)12-30-22(29)17-9-8-15(23)10-19(17)25/h8-10,16H,3-7,12,25H2,1-2H3,(H,26,28)
InChIKeyNOLWSYZFTSIDKF-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.00
Rot. Bonds5

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

[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (PubChem CID 9477540) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
PubChem CID9477540
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(F)cc2N)n(C2CCCCC2)c1C
InChIInChI=1S/C22H25FN4O3/c1-13-14(2)27(16-6-4-3-5-7-16)21(18(13)11-24)26-20(28)12-30-22(29)17-9-8-15(23)10-19(17)25/h8-10,16H,3-7,12,25H2,1-2H3,(H,26,28)
InChIKeyNOLWSYZFTSIDKF-UHFFFAOYSA-N
XLogP4.00
TPSA110.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.00
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-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate (CID 9477540) is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-[(3-cyano-1-cyclohexyl-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(C2CCCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
The InChIKey is NOLWSYZFTSIDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-13-14(2)27(16-6-4-3-5-7-16)21(18(13)11-24)26-20(28)12-30-22(29)17-9-8-15(23)10-19(17)25/h8-10,16H,3-7,12,25H2,1-2H3,(H,26,28).
What are the key properties of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate?
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate has a molecular weight of 412.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 9477540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).