1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea

C22H21FN4O2 — CID 4254577

IUPAC1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-15(2)27(13-16-4-10-19(29-3)11-5-16)21(20(14)12-24)26-22(28)25-18-8-6-17(23)7-9-18/h4-11H,13H2,1-3H3,(H2,25,26,28)
InChIKeyCEMBBNLQARDWPT-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.82
Rot. Bonds5

About 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea

1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 4254577) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea
PubChem CID4254577
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN4O2/c1-14-15(2)27(13-16-4-10-19(29-3)11-5-16)21(20(14)12-24)26-22(28)25-18-8-6-17(23)7-9-18/h4-11H,13H2,1-3H3,(H2,25,26,28)
InChIKeyCEMBBNLQARDWPT-UHFFFAOYSA-N
XLogP4.82
TPSA79.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea (CID 4254577) is 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea is COc1ccc(Cn2c(C)c(C)c(C#N)c2NC(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is CEMBBNLQARDWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-14-15(2)27(13-16-4-10-19(29-3)11-5-16)21(20(14)12-24)26-22(28)25-18-8-6-17(23)7-9-18/h4-11H,13H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea?
1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 392.43 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-1-[(4-methoxyphenyl)methyl]-4,5-dimethylpyrrol-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 4254577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).