sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid

C23H27FN3NaO5 — CID 156753517

IUPACsodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)[C-]=O)n(C)c2C)ccc1F.O=C(O)CN1CCCC1.[Na+]
InChIInChI=1S/C17H16FN2O3.C6H11NO2.Na/c1-9-7-12(5-6-13(9)18)19-17(23)15-10(2)16(14(22)8-21)20(4)11(15)3;8-6(9)5-7-3-1-2-4-7;/h5-7H,1-4H3,(H,19,23);1-5H2,(H,8,9);/q-1;;+1
InChIKeyFTTYVFATLOBZPT-UHFFFAOYSA-N
MW467.47 g/mol
LogP-0.20
Rot. Bonds6

About sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid

sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid (PubChem CID 156753517) has the molecular formula C23H27FN3NaO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid.

Molecular Properties

Compound Namesodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid
PubChem CID156753517
Molecular FormulaC23H27FN3NaO5
Molecular Weight467.47 g/mol
Exact Mass467.18
IUPAC Namesodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)[C-]=O)n(C)c2C)ccc1F.O=C(O)CN1CCCC1.[Na+]
InChIInChI=1S/C17H16FN2O3.C6H11NO2.Na/c1-9-7-12(5-6-13(9)18)19-17(23)15-10(2)16(14(22)8-21)20(4)11(15)3;8-6(9)5-7-3-1-2-4-7;/h5-7H,1-4H3,(H,19,23);1-5H2,(H,8,9);/q-1;;+1
InChIKeyFTTYVFATLOBZPT-UHFFFAOYSA-N
XLogP-0.20
TPSA108.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 62812742
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450244
5-[2-[[3-fluoro-1-(hydroxymethyl)-3-methylcyclobutyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 161359657
5-[2-[(1-carbamoylcyclopentyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449776
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
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
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

Frequently Asked Questions

What is the IUPAC name of sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid?
The IUPAC name of sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid (CID 156753517) is sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid.
What is the SMILES notation for sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid?
The canonical SMILES for sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid is Cc1cc(NC(=O)c2c(C)c(C(=O)[C-]=O)n(C)c2C)ccc1F.O=C(O)CN1CCCC1.[Na+].
What is the InChIKey of sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid?
The InChIKey is FTTYVFATLOBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN2O3.C6H11NO2.Na/c1-9-7-12(5-6-13(9)18)19-17(23)15-10(2)16(14(22)8-21)20(4)11(15)3;8-6(9)5-7-3-1-2-4-7;/h5-7H,1-4H3,(H,19,23);1-5H2,(H,8,9);/q-1;;+1.
What are the key properties of sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid?
sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid has a molecular weight of 467.47 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid is sourced from PubChem (CID 156753517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).