[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium

C19H23FN3O4+ — CID 9252971

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-13(20)6-8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25)/p+1
InChIKeyAPDJMFBBKGAHHL-UHFFFAOYSA-O
MW376.41 g/mol
LogP0.89
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium

[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium (PubChem CID 9252971) has the molecular formula C19H23FN3O4+ and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
PubChem CID9252971
Molecular FormulaC19H23FN3O4+
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-13(20)6-8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25)/p+1
InChIKeyAPDJMFBBKGAHHL-UHFFFAOYSA-O
XLogP0.89
TPSA92.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9105216
(4-ethylphenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 8907689
2-O-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7557811
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
methyl 2,4-dimethyl-5-[[4-[2-(methylamino)-2-oxoethyl]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 36545122
methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
(2,3-dichlorophenyl)methyl-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium
CID 9039401
[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054242
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium (CID 9252971) is [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium is COC(=O)c1c(C)[nH]c(C(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
The InChIKey is APDJMFBBKGAHHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22FN3O4/c1-11-17(19(26)27-4)12(2)21-18(11)15(24)9-23(3)10-16(25)22-14-7-5-13(20)6-8-14/h5-8,21H,9-10H2,1-4H3,(H,22,25)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium?
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium has a molecular weight of 376.41 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).