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

C19H18FN3O3 — CID 40757153

IUPAC[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C2CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C19H18FN3O3/c1-11-12(2)23(15-5-3-4-14(20)8-15)18(16(11)9-21)22-17(24)10-26-19(25)13-6-7-13/h3-5,8,13H,6-7,10H2,1-2H3,(H,22,24)
InChIKeyUHOYABBTOSHDMD-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.00
Rot. Bonds5

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

[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate (PubChem CID 40757153) has the molecular formula C19H18FN3O3 and a molecular weight of 355.37 g/mol. Its IUPAC name is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
PubChem CID40757153
Molecular FormulaC19H18FN3O3
Molecular Weight355.37 g/mol
Exact Mass355.13
IUPAC Name[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)C2CC2)n(-c2cccc(F)c2)c1C
InChIInChI=1S/C19H18FN3O3/c1-11-12(2)23(15-5-3-4-14(20)8-15)18(16(11)9-21)22-17(24)10-26-19(25)13-6-7-13/h3-5,8,13H,6-7,10H2,1-2H3,(H,22,24)
InChIKeyUHOYABBTOSHDMD-UHFFFAOYSA-N
XLogP3.00
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-methyl (1S,2S)-2-[[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]amino]cyclopentane-1-carboxylate
CID 100716722
5-chloro-2-[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethoxy]benzamide
CID 24598932
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 154751424
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]acetamide
CID 96529354
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248532
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
CID 24664271
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16596284
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 46641697
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 112815760

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The IUPAC name of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate (CID 40757153) is [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The canonical SMILES for [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate is Cc1c(C#N)c(NC(=O)COC(=O)C2CC2)n(-c2cccc(F)c2)c1C.
What is the InChIKey of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
The InChIKey is UHOYABBTOSHDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3/c1-11-12(2)23(15-5-3-4-14(20)8-15)18(16(11)9-21)22-17(24)10-26-19(25)13-6-7-13/h3-5,8,13H,6-7,10H2,1-2H3,(H,22,24).
What are the key properties of [2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate?
[2-[[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate has a molecular weight of 355.37 g/mol, XLogP of 3.00, 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-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate is sourced from PubChem (CID 40757153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).