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

C21H20ClF2N3O3 — CID 42490716

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)n(C2CCCC2)c1C
InChIInChI=1S/C21H20ClF2N3O3/c1-11-12(2)27(13-5-3-4-6-13)20(15(11)9-25)26-19(28)10-30-21(29)14-7-17(23)18(24)8-16(14)22/h7-8,13H,3-6,10H2,1-2H3,(H,26,28)
InChIKeyQYMLWTHWRNVTAJ-UHFFFAOYSA-N
MW435.86 g/mol
LogP4.82
Rot. Bonds5

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

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 42490716) has the molecular formula C21H20ClF2N3O3 and a molecular weight of 435.86 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID42490716
Molecular FormulaC21H20ClF2N3O3
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)n(C2CCCC2)c1C
InChIInChI=1S/C21H20ClF2N3O3/c1-11-12(2)27(13-5-3-4-6-13)20(15(11)9-25)26-19(28)10-30-21(29)14-7-17(23)18(24)8-16(14)22/h7-8,13H,3-6,10H2,1-2H3,(H,26,28)
InChIKeyQYMLWTHWRNVTAJ-UHFFFAOYSA-N
XLogP4.82
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 25314068
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-(2-chloro-4-fluorophenoxy)-N-(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)acetamide
CID 24595026
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730065
[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-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-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] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 16588609
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 16594208

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 42490716) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is QYMLWTHWRNVTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O3/c1-11-12(2)27(13-5-3-4-6-13)20(15(11)9-25)26-19(28)10-30-21(29)14-7-17(23)18(24)8-16(14)22/h7-8,13H,3-6,10H2,1-2H3,(H,26,28).
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 435.86 g/mol, XLogP of 4.82, 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] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 42490716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).