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

C24H28FN3O3S — CID 16571470

IUPAC[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CSCc2ccc(F)cc2)n(C2CCCCC2)c1C
InChIInChI=1S/C24H28FN3O3S/c1-16-17(2)28(20-6-4-3-5-7-20)24(21(16)12-26)27-22(29)13-31-23(30)15-32-14-18-8-10-19(25)11-9-18/h8-11,20H,3-7,13-15H2,1-2H3,(H,27,29)
InChIKeyILYSRQGBPFGDFR-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.04
Rot. Bonds8

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

[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (PubChem CID 16571470) has the molecular formula C24H28FN3O3S and a molecular weight of 457.57 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
PubChem CID16571470
Molecular FormulaC24H28FN3O3S
Molecular Weight457.57 g/mol
Exact Mass457.18
IUPAC Name[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CSCc2ccc(F)cc2)n(C2CCCCC2)c1C
InChIInChI=1S/C24H28FN3O3S/c1-16-17(2)28(20-6-4-3-5-7-20)24(21(16)12-26)27-22(29)13-31-23(30)15-32-14-18-8-10-19(25)11-9-18/h8-11,20H,3-7,13-15H2,1-2H3,(H,27,29)
InChIKeyILYSRQGBPFGDFR-UHFFFAOYSA-N
XLogP5.04
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-[(4-fluorophenyl)methylsulfanyl]acetate?
The IUPAC name of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate (CID 16571470) is [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The canonical SMILES for [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate is Cc1c(C#N)c(NC(=O)COC(=O)CSCc2ccc(F)cc2)n(C2CCCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
The InChIKey is ILYSRQGBPFGDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3S/c1-16-17(2)28(20-6-4-3-5-7-20)24(21(16)12-26)27-22(29)13-31-23(30)15-32-14-18-8-10-19(25)11-9-18/h8-11,20H,3-7,13-15H2,1-2H3,(H,27,29).
What are the key properties of [2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate?
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate has a molecular weight of 457.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 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-[(4-fluorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 16571470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).