N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide

C21H23FN6O3 — CID 146449831

IUPACN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCc3ncn[nH]3)n(C)c2C)ccc1F
InChIInChI=1S/C21H23FN6O3/c1-11-9-14(5-6-15(11)22)26-20(30)17-12(2)18(28(4)13(17)3)19(29)21(31)23-8-7-16-24-10-25-27-16/h5-6,9-10H,7-8H2,1-4H3,(H,23,31)(H,26,30)(H,24,25,27)
InChIKeyJYVHDWUJXCFAAY-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.00
Rot. Bonds7

About N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide (PubChem CID 146449831) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide
PubChem CID146449831
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC NameN-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCc3ncn[nH]3)n(C)c2C)ccc1F
InChIInChI=1S/C21H23FN6O3/c1-11-9-14(5-6-15(11)22)26-20(30)17-12(2)18(28(4)13(17)3)19(29)21(31)23-8-7-16-24-10-25-27-16/h5-6,9-10H,7-8H2,1-4H3,(H,23,31)(H,26,30)(H,24,25,27)
InChIKeyJYVHDWUJXCFAAY-UHFFFAOYSA-N
XLogP2.00
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[2-(4-methylpiperidin-1-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 158428911
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-5-[2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450067
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[1-(2-methyl-1,3-oxazol-5-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159132150
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
5-[2-[(1-ethyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161415412

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide (CID 146449831) is N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)NCCc3ncn[nH]3)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide?
The InChIKey is JYVHDWUJXCFAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-11-9-14(5-6-15(11)22)26-20(30)17-12(2)18(28(4)13(17)3)19(29)21(31)23-8-7-16-24-10-25-27-16/h5-6,9-10H,7-8H2,1-4H3,(H,23,31)(H,26,30)(H,24,25,27).
What are the key properties of N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide has a molecular weight of 426.45 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[2-(1H-1,2,4-triazol-5-yl)ethylamino]acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 146449831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).