2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide

C26H28FN5O3 — CID 38121495

IUPAC2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-5-31(15-24(33)29-22-8-6-7-9-23(22)35-4)16-25(34)30-26-21(14-28)17(2)18(3)32(26)20-12-10-19(27)11-13-20/h6-13H,5,15-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyHHJLHJQOYVHGRO-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.01
Rot. Bonds9

About 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide (PubChem CID 38121495) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
PubChem CID38121495
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
SMILESCCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-5-31(15-24(33)29-22-8-6-7-9-23(22)35-4)16-25(34)30-26-21(14-28)17(2)18(3)32(26)20-12-10-19(27)11-13-20/h6-13H,5,15-16H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyHHJLHJQOYVHGRO-UHFFFAOYSA-N
XLogP4.01
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 38215487
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]acetamide
CID 35800993
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 35801164
N-(2-chlorophenyl)-2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 38172110
[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)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-methoxyanilino)acetamide
CID 9273951
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
2-[2-cyanopropyl(ethyl)amino]-N-(2-methoxyphenyl)acetamide
CID 60674387
2-[ethyl-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]amino]-N-(2-methoxyphenyl)acetamide
CID 46561149
4-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37195487

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide (CID 38121495) is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide is CCN(CC(=O)Nc1ccccc1OC)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
The InChIKey is HHJLHJQOYVHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-5-31(15-24(33)29-22-8-6-7-9-23(22)35-4)16-25(34)30-26-21(14-28)17(2)18(3)32(26)20-12-10-19(27)11-13-20/h6-13H,5,15-16H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide?
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide has a molecular weight of 477.54 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 38121495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).