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

C22H18FN3O3 — CID 16595410

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(-c2ccccc2)c1C
InChIInChI=1S/C22H18FN3O3/c1-14-15(2)26(16-8-4-3-5-9-16)21(18(14)12-24)25-20(27)13-29-22(28)17-10-6-7-11-19(17)23/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyBRKCVNRJBNJQCY-UHFFFAOYSA-N
MW391.40 g/mol
LogP3.90
Rot. Bonds5

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

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 16595410) has the molecular formula C22H18FN3O3 and a molecular weight of 391.40 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID16595410
Molecular FormulaC22H18FN3O3
Molecular Weight391.40 g/mol
Exact Mass391.13
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(-c2ccccc2)c1C
InChIInChI=1S/C22H18FN3O3/c1-14-15(2)26(16-8-4-3-5-9-16)21(18(14)12-24)25-20(27)13-29-22(28)17-10-6-7-11-19(17)23/h3-11H,13H2,1-2H3,(H,25,27)
InChIKeyBRKCVNRJBNJQCY-UHFFFAOYSA-N
XLogP3.90
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate (CID 16595410) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is BRKCVNRJBNJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3/c1-14-15(2)26(16-8-4-3-5-9-16)21(18(14)12-24)25-20(27)13-29-22(28)17-10-6-7-11-19(17)23/h3-11H,13H2,1-2H3,(H,25,27).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 391.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 16595410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).