N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide

C23H21FN4O4 — CID 155204570

IUPACN-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C)C1COC1
InChIInChI=1S/C23H21FN4O4/c1-5-18(15-10-32-11-15)27-23(31)21(29)19-12(2)20(28(4)13(19)3)22(30)26-16-6-7-17(24)14(8-16)9-25/h1,6-8,15,18H,10-11H2,2-4H3,(H,26,30)(H,27,31)/t18-/m1/s1
InChIKeyLDBUATCEORZNLM-GOSISDBHSA-N
MW436.44 g/mol
LogP1.85
Rot. Bonds6

About N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide (PubChem CID 155204570) has the molecular formula C23H21FN4O4 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
PubChem CID155204570
Molecular FormulaC23H21FN4O4
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC NameN-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide
SMILESC#C[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C)C1COC1
InChIInChI=1S/C23H21FN4O4/c1-5-18(15-10-32-11-15)27-23(31)21(29)19-12(2)20(28(4)13(19)3)22(30)26-16-6-7-17(24)14(8-16)9-25/h1,6-8,15,18H,10-11H2,2-4H3,(H,26,30)(H,27,31)/t18-/m1/s1
InChIKeyLDBUATCEORZNLM-GOSISDBHSA-N
XLogP1.85
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-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

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
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
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)-4-[2-[[(2S)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 155925320
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[(3-prop-1-ynyloxetan-3-yl)amino]acetyl]pyrrole-2-carboxamide
CID 155177230
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3S)-oxolan-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 139551657
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-oxo-2-[[3,3,3-trifluoro-1-(2H-triazol-4-yl)propyl]amino]acetyl]pyrrole-2-carboxamide
CID 154685515
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-[2-[(3-methyloxolan-3-yl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 139533650
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
4-acetyl-N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethylpyrrole-2-carboxamide
CID 134268466
N-(3-cyano-4-fluorophenyl)-1,2,4-trimethyl-5-oxaldehydoylpyrrole-3-carboxamide
CID 139551627
[[2-[5-[(3-cyano-4-fluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]-(3-ethynyloxetan-3-yl)amino]methyl 2,2-dimethylpropanoate
CID 155169333

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide?
The IUPAC name of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide (CID 155204570) is N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide?
The canonical SMILES for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide is C#C[C@@H](NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(C#N)c2)n(C)c1C)C1COC1.
What is the InChIKey of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide?
The InChIKey is LDBUATCEORZNLM-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21FN4O4/c1-5-18(15-10-32-11-15)27-23(31)21(29)19-12(2)20(28(4)13(19)3)22(30)26-16-6-7-17(24)14(8-16)9-25/h1,6-8,15,18H,10-11H2,2-4H3,(H,26,30)(H,27,31)/t18-/m1/s1.
What are the key properties of N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide?
N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide has a molecular weight of 436.44 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4-fluorophenyl)-1,3,5-trimethyl-4-[2-[[(1S)-1-(oxetan-3-yl)prop-2-ynyl]amino]-2-oxoacetyl]pyrrole-2-carboxamide is sourced from PubChem (CID 155204570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).