1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea

C23H25FN6O — CID 171358060

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea
SMILESCc1[nH]nc2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12
InChIInChI=1S/C23H25FN6O/c1-16-13-25-15-29(16)11-3-10-26-23(31)30(14-18-4-6-19(24)7-5-18)20-8-9-22-21(12-20)17(2)27-28-22/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyHXJOUJSKACEFGI-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.32
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea

1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea (PubChem CID 171358060) has the molecular formula C23H25FN6O and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea
PubChem CID171358060
Molecular FormulaC23H25FN6O
Molecular Weight420.49 g/mol
Exact Mass420.21
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea
SMILESCc1[nH]nc2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12
InChIInChI=1S/C23H25FN6O/c1-16-13-25-15-29(16)11-3-10-26-23(31)30(14-18-4-6-19(24)7-5-18)20-8-9-22-21(12-20)17(2)27-28-22/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,27,28)
InChIKeyHXJOUJSKACEFGI-UHFFFAOYSA-N
XLogP4.32
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166627624
1-(cyclopentylmethyl)-1-(1,3-dimethylindazol-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 171349836
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
CID 155564935
N-[3-(5-methylimidazol-1-yl)propyl]-2-phenylacetamide
CID 18722753
3-[3-(benzimidazol-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 51274415
1-(cyclopentylmethyl)-1-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166634534
N-[(4-fluorophenyl)methyl]-3-methyl-2H-indazol-5-amine
CID 70841013
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166633237
N-ethyl-3-methyl-2H-indazole-5-carboxamide
CID 58243589
1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-(3-indol-1-ylpropyl)urea
CID 52710608
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-benzyl-3-[(4-fluorophenyl)methyl]-1-phenylurea
CID 108867698

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea (CID 171358060) is 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea is Cc1[nH]nc2ccc(N(Cc3ccc(F)cc3)C(=O)NCCCn3cncc3C)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea?
The InChIKey is HXJOUJSKACEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O/c1-16-13-25-15-29(16)11-3-10-26-23(31)30(14-18-4-6-19(24)7-5-18)20-8-9-22-21(12-20)17(2)27-28-22/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,26,31)(H,27,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea?
1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea has a molecular weight of 420.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]-1-(3-methyl-2H-indazol-5-yl)urea is sourced from PubChem (CID 171358060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).