[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

C17H20F3N3O3 — CID 27112401

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H20F3N3O3/c1-11-7-13(12(2)23(11)10-17(18,19)20)15(25)26-8-14(24)22-16(9-21)5-3-4-6-16/h7H,3-6,8,10H2,1-2H3,(H,22,24)
InChIKeyAENZPGOKXCBYOV-UHFFFAOYSA-N
MW371.36 g/mol
LogP2.78
Rot. Bonds5

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (PubChem CID 27112401) has the molecular formula C17H20F3N3O3 and a molecular weight of 371.36 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
PubChem CID27112401
Molecular FormulaC17H20F3N3O3
Molecular Weight371.36 g/mol
Exact Mass371.15
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H20F3N3O3/c1-11-7-13(12(2)23(11)10-17(18,19)20)15(25)26-8-14(24)22-16(9-21)5-3-4-6-16/h7H,3-6,8,10H2,1-2H3,(H,22,24)
InChIKeyAENZPGOKXCBYOV-UHFFFAOYSA-N
XLogP2.78
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640656
ethyl 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 156700542
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7505736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870804
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-bromobenzoate
CID 7476853
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112355
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 27112183
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 1-ethylindole-3-carboxylate
CID 46640429
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386923
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7862875
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8912877

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate (CID 27112401) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)NC2(C#N)CCCC2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
The InChIKey is AENZPGOKXCBYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O3/c1-11-7-13(12(2)23(11)10-17(18,19)20)15(25)26-8-14(24)22-16(9-21)5-3-4-6-16/h7H,3-6,8,10H2,1-2H3,(H,22,24).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate has a molecular weight of 371.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 27112401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).