1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea

C21H21BrFN3O — CID 20928550

IUPAC1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
SMILESCc1cccc(-n2c(C)cc(CNC(=O)Nc3ccc(Br)cc3F)c2C)c1
InChIInChI=1S/C21H21BrFN3O/c1-13-5-4-6-18(9-13)26-14(2)10-16(15(26)3)12-24-21(27)25-20-8-7-17(22)11-19(20)23/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeyNEVZDIQISLWBRA-UHFFFAOYSA-N
MW430.32 g/mol
LogP5.63
Rot. Bonds4

About 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea

1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea (PubChem CID 20928550) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
PubChem CID20928550
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
SMILESCc1cccc(-n2c(C)cc(CNC(=O)Nc3ccc(Br)cc3F)c2C)c1
InChIInChI=1S/C21H21BrFN3O/c1-13-5-4-6-18(9-13)26-14(2)10-16(15(26)3)12-24-21(27)25-20-8-7-17(22)11-19(20)23/h4-11H,12H2,1-3H3,(H2,24,25,27)
InChIKeyNEVZDIQISLWBRA-UHFFFAOYSA-N
XLogP5.63
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 20928555
1-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 20928533
1-(2-chloro-4-methylphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928632
ethyl 3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylcarbamoylamino]benzoate
CID 20928544
1-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methyl]-3-(4-methylphenyl)urea
CID 20928587
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-3-methylanilino)ethyl]urea
CID 3339643
1-(3-bromophenyl)-3-(2-fluoro-4-methylphenyl)urea
CID 46859946
1-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20928356
1-(4-bromo-2-fluorophenyl)-3-(pyridin-4-ylmethyl)urea
CID 47032119
1-(4-bromo-2-fluorophenyl)-3-[[4-(dimethylamino)phenyl]methyl]urea
CID 51290448
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640
1-(3,5-dimethylphenyl)-3-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]urea
CID 20928430

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea (CID 20928550) is 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea is Cc1cccc(-n2c(C)cc(CNC(=O)Nc3ccc(Br)cc3F)c2C)c1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea?
The InChIKey is NEVZDIQISLWBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-13-5-4-6-18(9-13)26-14(2)10-16(15(26)3)12-24-21(27)25-20-8-7-17(22)11-19(20)23/h4-11H,12H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea?
1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea has a molecular weight of 430.32 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 20928550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).