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

C25H26FN5O2S — CID 38215487

IUPAC2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O2S/c1-16-17(2)31(19-11-9-18(26)10-12-19)25(20(16)13-27)29-24(33)15-30(3)14-23(32)28-21-7-5-6-8-22(21)34-4/h5-12H,14-15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyKQOHGSHXMAFMAM-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.34
Rot. Bonds8

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

2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (PubChem CID 38215487) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
PubChem CID38215487
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
SMILESCSc1ccccc1NC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C25H26FN5O2S/c1-16-17(2)31(19-11-9-18(26)10-12-19)25(20(16)13-27)29-24(33)15-30(3)14-23(32)28-21-7-5-6-8-22(21)34-4/h5-12H,14-15H2,1-4H3,(H,28,32)(H,29,33)
InChIKeyKQOHGSHXMAFMAM-UHFFFAOYSA-N
XLogP4.34
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
CID 46687449
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-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 17437250
N-(2-chlorophenyl)-2-[[2-[[3-cyano-1-(4-methoxyphenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]acetamide
CID 38172110
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-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 24507011
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetamide
CID 35801164
[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 33499928
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
1-(4-fluorophenyl)-N,5-dimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 38488734
2-[cyanomethyl(methyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 38214269

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide (CID 38215487) is 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is CSc1ccccc1NC(=O)CN(C)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]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
The InChIKey is KQOHGSHXMAFMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-16-17(2)31(19-11-9-18(26)10-12-19)25(20(16)13-27)29-24(33)15-30(3)14-23(32)28-21-7-5-6-8-22(21)34-4/h5-12H,14-15H2,1-4H3,(H,28,32)(H,29,33).
What are the key properties of 2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide?
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide has a molecular weight of 479.58 g/mol, XLogP of 4.34, 8 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]-methylamino]-N-(2-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 38215487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).