N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide

C22H21FN4O — CID 46687449

IUPACN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H21FN4O/c1-15-16(2)27(19-11-9-17(23)10-12-19)22(20(15)13-24)25-21(28)14-26(3)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3,(H,25,28)
InChIKeyOFCRNMMFGKMQLM-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.18
Rot. Bonds5

About N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide

N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide (PubChem CID 46687449) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
PubChem CID46687449
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC NameN-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide
SMILESCc1c(C#N)c(NC(=O)CN(C)c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/C22H21FN4O/c1-15-16(2)27(19-11-9-17(23)10-12-19)22(20(15)13-24)25-21(28)14-26(3)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3,(H,25,28)
InChIKeyOFCRNMMFGKMQLM-UHFFFAOYSA-N
XLogP4.18
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-methylamino]-N-cyclopropylacetamide
CID 35802212
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
2-[[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38121495
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
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-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 17437250
[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-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 25413973
(3S)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 24585855
(3R)-2-[2-[[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25336149
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 46679583

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide?
The IUPAC name of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide (CID 46687449) is N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide.
What is the SMILES notation for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide?
The canonical SMILES for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide is Cc1c(C#N)c(NC(=O)CN(C)c2ccccc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide?
The InChIKey is OFCRNMMFGKMQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-15-16(2)27(19-11-9-17(23)10-12-19)22(20(15)13-24)25-21(28)14-26(3)18-7-5-4-6-8-18/h4-12H,14H2,1-3H3,(H,25,28).
What are the key properties of N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide?
N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide has a molecular weight of 376.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-(4-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(N-methylanilino)acetamide is sourced from PubChem (CID 46687449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).