[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

C24H27FN4O4S — CID 16594208

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CSCC(=O)Nc2ccccc2F)n(C2CCCC2)c1C
InChIInChI=1S/C24H27FN4O4S/c1-15-16(2)29(17-7-3-4-8-17)24(18(15)11-26)28-21(30)12-33-23(32)14-34-13-22(31)27-20-10-6-5-9-19(20)25/h5-6,9-10,17H,3-4,7-8,12-14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRREGOBSWZJPPFA-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.08
Rot. Bonds9

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 16594208) has the molecular formula C24H27FN4O4S and a molecular weight of 486.57 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID16594208
Molecular FormulaC24H27FN4O4S
Molecular Weight486.57 g/mol
Exact Mass486.17
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESCc1c(C#N)c(NC(=O)COC(=O)CSCC(=O)Nc2ccccc2F)n(C2CCCC2)c1C
InChIInChI=1S/C24H27FN4O4S/c1-15-16(2)29(17-7-3-4-8-17)24(18(15)11-26)28-21(30)12-33-23(32)14-34-13-22(31)27-20-10-6-5-9-19(20)25/h5-6,9-10,17H,3-4,7-8,12-14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyRREGOBSWZJPPFA-UHFFFAOYSA-N
XLogP4.08
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 16594208) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is Cc1c(C#N)c(NC(=O)COC(=O)CSCC(=O)Nc2ccccc2F)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is RREGOBSWZJPPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4S/c1-15-16(2)29(17-7-3-4-8-17)24(18(15)11-26)28-21(30)12-33-23(32)14-34-13-22(31)27-20-10-6-5-9-19(20)25/h5-6,9-10,17H,3-4,7-8,12-14H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 486.57 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 16594208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).