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

C21H18FN3O4 — CID 46821894

IUPAC[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(Cc2ccco2)c1C
InChIInChI=1S/C21H18FN3O4/c1-13-14(2)25(11-15-6-5-9-28-15)20(17(13)10-23)24-19(26)12-29-21(27)16-7-3-4-8-18(16)22/h3-9H,11-12H2,1-2H3,(H,24,26)
InChIKeyXUZSSUAMEGMYPP-UHFFFAOYSA-N
MW395.39 g/mol
LogP3.55
Rot. Bonds6

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

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 46821894) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID46821894
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Name[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(Cc2ccco2)c1C
InChIInChI=1S/C21H18FN3O4/c1-13-14(2)25(11-15-6-5-9-28-15)20(17(13)10-23)24-19(26)12-29-21(27)16-7-3-4-8-18(16)22/h3-9H,11-12H2,1-2H3,(H,24,26)
InChIKeyXUZSSUAMEGMYPP-UHFFFAOYSA-N
XLogP3.55
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate with MolForge

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Related Compounds

[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55426931
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-methoxyacetate
CID 7604527
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 30565573
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 46660284
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-methyl-5-(methylamino)-1,2-thiazole-4-carboxylate
CID 27452001
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-acetamidopropanoate
CID 7627794
[2-(2-cyanoanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731588
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
[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-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 28561953
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 55384956
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate (CID 46821894) is [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccccc2F)n(Cc2ccco2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is XUZSSUAMEGMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-13-14(2)25(11-15-6-5-9-28-15)20(17(13)10-23)24-19(26)12-29-21(27)16-7-3-4-8-18(16)22/h3-9H,11-12H2,1-2H3,(H,24,26).
What are the key properties of [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate?
[2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 395.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 46821894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).