3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide

C21H21ClFN3O3 — CID 158199291

IUPAC3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)CC(C)(C)C)c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n1C
InChIInChI=1S/C21H21ClFN3O3/c1-11-16(19(28)15(27)9-21(2,3)4)17(22)18(26(11)5)20(29)25-13-6-7-14(23)12(8-13)10-24/h6-8H,9H2,1-5H3,(H,25,29)
InChIKeyGASSFEPGGXDULW-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.44
Rot. Bonds5

About 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide

3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide (PubChem CID 158199291) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
PubChem CID158199291
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)CC(C)(C)C)c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n1C
InChIInChI=1S/C21H21ClFN3O3/c1-11-16(19(28)15(27)9-21(2,3)4)17(22)18(26(11)5)20(29)25-13-6-7-14(23)12(8-13)10-24/h6-8H,9H2,1-5H3,(H,25,29)
InChIKeyGASSFEPGGXDULW-UHFFFAOYSA-N
XLogP4.44
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 121409824
N-(3-cyano-4-fluorophenyl)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
3-chloro-N-(3-cyano-4-methylphenyl)-4-[3-(1-ethenyl-3,3-difluorocyclobutyl)-2-oxopropanoyl]-1,5-dimethylpyrrole-2-carboxamide
CID 159803165
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluorobut-3-yn-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 172760744
4-[2-(1-bicyclo[1.1.1]pentanylamino)-2-oxoacetyl]-N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139408918
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 62316843
N-(3-cyano-4-fluorophenyl)-4-fluoro-1,2-dimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344283
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[1,1,1-trifluoro-2-(hydroxymethyl)but-3-en-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 155705745
N-(3-cyano-4-fluorophenyl)-4-[2-[[(3S)-5-hydroxypent-1-yn-3-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155204565
5-chloro-N-(3-cyano-4-fluorophenyl)-4-[3-(1-ethenylcyclobutyl)-2-oxopropanoyl]-1,3-dimethylpyrrole-2-carboxamide
CID 161441625

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide (CID 158199291) is 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)CC(C)(C)C)c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n1C.
What is the InChIKey of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide?
The InChIKey is GASSFEPGGXDULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-11-16(19(28)15(27)9-21(2,3)4)17(22)18(26(11)5)20(29)25-13-6-7-14(23)12(8-13)10-24/h6-8H,9H2,1-5H3,(H,25,29).
What are the key properties of 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide?
3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-cyano-4-fluorophenyl)-4-(4,4-dimethyl-2-oxopentanoyl)-1,5-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 158199291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).