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

C24H31FN6O2 — CID 37195487

IUPAC4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN6O2/c1-5-29(6-2)24(33)30-13-11-28(12-14-30)16-22(32)27-23-21(15-26)17(3)18(4)31(23)20-9-7-19(25)8-10-20/h7-10H,5-6,11-14,16H2,1-4H3,(H,27,32)
InChIKeySJMKEYDAUYAILS-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.12
Rot. Bonds6

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

4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 37195487) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
PubChem CID37195487
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C24H31FN6O2/c1-5-29(6-2)24(33)30-13-11-28(12-14-30)16-22(32)27-23-21(15-26)17(3)18(4)31(23)20-9-7-19(25)8-10-20/h7-10H,5-6,11-14,16H2,1-4H3,(H,27,32)
InChIKeySJMKEYDAUYAILS-UHFFFAOYSA-N
XLogP3.12
TPSA84.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 33499928
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 35800746
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[4-(3-methylbutanoyl)piperazin-1-yl]acetamide
CID 24664271
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 25413973
N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]-2-(4-hydroxypiperidin-1-yl)acetamide
CID 18131925
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
CID 46571446
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[3-cyclopropyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetamide
CID 55876063

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide (CID 37195487) is 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(CC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is SJMKEYDAUYAILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-5-29(6-2)24(33)30-13-11-28(12-14-30)16-22(32)27-23-21(15-26)17(3)18(4)31(23)20-9-7-19(25)8-10-20/h7-10H,5-6,11-14,16H2,1-4H3,(H,27,32).
What are the key properties of 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide?
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 37195487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).