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

C21H21ClFN3O3 — CID 25314068

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)cc2F)n(C2CCCC2)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-13(2)26(15-5-3-4-6-15)20(17(12)10-24)25-19(27)11-29-21(28)16-8-7-14(22)9-18(16)23/h7-9,15H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyMNCJVFFKHHOXPC-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.68
Rot. Bonds5

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

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (PubChem CID 25314068) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
PubChem CID25314068
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)cc2F)n(C2CCCC2)c1C
InChIInChI=1S/C21H21ClFN3O3/c1-12-13(2)26(15-5-3-4-6-15)20(17(12)10-24)25-19(27)11-29-21(28)16-8-7-14(22)9-18(16)23/h7-9,15H,3-6,11H2,1-2H3,(H,25,27)
InChIKeyMNCJVFFKHHOXPC-UHFFFAOYSA-N
XLogP4.68
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 42490716
4-O-[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42478964
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16589348
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730065
2-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 9380701
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 25311233
[2-[(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[(4-fluorophenyl)methylsulfanyl]acetate
CID 16571470
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 16594208
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 42487913
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-methyl-4-nitropyrrole-2-carboxylate
CID 18230264
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 42489367

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate (CID 25314068) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(Cl)cc2F)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
The InChIKey is MNCJVFFKHHOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-13(2)26(15-5-3-4-6-15)20(17(12)10-24)25-19(27)11-29-21(28)16-8-7-14(22)9-18(16)23/h7-9,15H,3-6,11H2,1-2H3,(H,25,27).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate has a molecular weight of 417.87 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 25314068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).