N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide

C18H17FN4O3 — CID 158387175

IUPACN-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
SMILESCC(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C18H17FN4O3/c1-10(2)21-18(26)16(24)15-7-12(9-23(15)3)17(25)22-13-4-5-14(19)11(6-13)8-20/h4-7,9-10H,1-3H3,(H,21,26)(H,22,25)
InChIKeyYOUVLLOWEHFOJL-UHFFFAOYSA-N
MW356.36 g/mol
LogP2.00
Rot. Bonds5

About N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide

N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide (PubChem CID 158387175) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
PubChem CID158387175
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC NameN-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
SMILESCC(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C
InChIInChI=1S/C18H17FN4O3/c1-10(2)21-18(26)16(24)15-7-12(9-23(15)3)17(25)22-13-4-5-14(19)11(6-13)8-20/h4-7,9-10H,1-3H3,(H,21,26)(H,22,25)
InChIKeyYOUVLLOWEHFOJL-UHFFFAOYSA-N
XLogP2.00
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
ethyl 2-[4-[(3-cyano-4-fluorophenyl)carbamoyl]-1-methylpyrrol-2-yl]-2-oxoacetate
CID 139551779
N-(3-cyano-4-fluorophenyl)-1-methyl-4-propan-2-ylsulfinamoylpyrrole-2-carboxamide
CID 146384190
3-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467617
N-(3-cyano-4-fluorophenyl)-1-methyl-4-sulfamoylpyrrole-2-carboxamide
CID 126493643
4-(butan-2-ylsulfamoyl)-N-(3-cyano-4-fluorophenyl)-1-methylpyrrole-2-carboxamide
CID 123773962
5-bromo-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 90467616
1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
CID 115609909
N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158387178
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
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)-2,4,6-trimethylbenzamide
CID 62315615

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide (CID 158387175) is N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide is CC(C)NC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(C#N)c2)cn1C.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The InChIKey is YOUVLLOWEHFOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-10(2)21-18(26)16(24)15-7-12(9-23(15)3)17(25)22-13-4-5-14(19)11(6-13)8-20/h4-7,9-10H,1-3H3,(H,21,26)(H,22,25).
What are the key properties of N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide?
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 158387175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).