N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide

C16H12F2N4O3 — CID 153419420

IUPACN-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
SMILES[C-]#[N+]CNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1
InChIInChI=1S/C16H12F2N4O3/c1-19-8-20-16(25)14(23)9-5-13(22(2)7-9)15(24)21-10-3-4-11(17)12(18)6-10/h3-7H,8H2,2H3,(H,20,25)(H,21,24)
InChIKeyAHSNLQAQLBLANF-UHFFFAOYSA-N
MW346.29 g/mol
LogP1.73
Rot. Bonds5

About N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide

N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 153419420) has the molecular formula C16H12F2N4O3 and a molecular weight of 346.29 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID153419420
Molecular FormulaC16H12F2N4O3
Molecular Weight346.29 g/mol
Exact Mass346.09
IUPAC NameN-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide
SMILES[C-]#[N+]CNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1
InChIInChI=1S/C16H12F2N4O3/c1-19-8-20-16(25)14(23)9-5-13(22(2)7-9)15(24)21-10-3-4-11(17)12(18)6-10/h3-7H,8H2,2H3,(H,20,25)(H,21,24)
InChIKeyAHSNLQAQLBLANF-UHFFFAOYSA-N
XLogP1.73
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-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

4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
N-(3-cyano-4-fluorophenyl)-5-[2-(ethylamino)-2-oxoacetyl]-1-methylpyrrole-3-carboxamide
CID 139551632
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
2-[5-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrrol-3-yl]-2-oxoacetic acid
CID 163857294
N-(4-fluoro-3-isocyanophenyl)-1-methyl-5-[2-[(1-methylcyclobutyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158387178
3-N,5-N-bis(3,4-difluorophenyl)-1-methylpyrazole-3,5-dicarboxamide
CID 29097127
N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide
CID 159071778
N-(4-fluoro-3-methylphenyl)-1-methyl-4-[2-oxo-4-(2H-triazol-4-yl)pentanoyl]pyrrole-2-carboxamide
CID 157060203
N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]pyrrole-2-carboxamide
CID 154685550
N-(3,4-difluorophenyl)-4-[[(5S)-8-hydroxy-8-methyl-3-bicyclo[3.2.1]octanyl]sulfanyl]-1-methylpyrrole-2-carboxamide
CID 130402521
N-(3,4-difluorophenyl)-4-[(3-hydroxycyclobutyl)sulfamoyl]-1-methylpyrrole-2-carboxamide
CID 121294822
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide (CID 153419420) is N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is [C-]#[N+]CNC(=O)C(=O)c1cc(C(=O)Nc2ccc(F)c(F)c2)n(C)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is AHSNLQAQLBLANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4O3/c1-19-8-20-16(25)14(23)9-5-13(22(2)7-9)15(24)21-10-3-4-11(17)12(18)6-10/h3-7H,8H2,2H3,(H,20,25)(H,21,24).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide?
N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-(isocyanomethylamino)-2-oxoacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 153419420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).