1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea

C18H17BrF3N5O — CID 50788170

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
SMILESCc1cc(NC(=O)NCCCn2c(C(F)(F)F)nc3cccnc32)ccc1Br
InChIInChI=1S/C18H17BrF3N5O/c1-11-10-12(5-6-13(11)19)25-17(28)24-8-3-9-27-15-14(4-2-7-23-15)26-16(27)18(20,21)22/h2,4-7,10H,3,8-9H2,1H3,(H2,24,25,28)
InChIKeyDWEPTRXORAZSGW-UHFFFAOYSA-N
MW456.27 g/mol
LogP4.73
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea

1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea (PubChem CID 50788170) has the molecular formula C18H17BrF3N5O and a molecular weight of 456.27 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
PubChem CID50788170
Molecular FormulaC18H17BrF3N5O
Molecular Weight456.27 g/mol
Exact Mass455.06
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
SMILESCc1cc(NC(=O)NCCCn2c(C(F)(F)F)nc3cccnc32)ccc1Br
InChIInChI=1S/C18H17BrF3N5O/c1-11-10-12(5-6-13(11)19)25-17(28)24-8-3-9-27-15-14(4-2-7-23-15)26-16(27)18(20,21)22/h2,4-7,10H,3,8-9H2,1H3,(H2,24,25,28)
InChIKeyDWEPTRXORAZSGW-UHFFFAOYSA-N
XLogP4.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 54.73
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-(2,4-dimethylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331573
1-(2,3-dimethylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331558
1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53019866
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53004182
1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331591
1-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50788173
3,4-dimethyl-N-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]benzamide
CID 53021801
1-(3,4-dimethylphenyl)-3-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53021811
2-bromo-N-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]benzamide
CID 53004120
1-(4-chlorophenyl)-3-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]urea
CID 50788153
1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53004172
1-(3,5-dimethoxyphenyl)-3-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]urea
CID 46331611

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea (CID 50788170) is 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea is Cc1cc(NC(=O)NCCCn2c(C(F)(F)F)nc3cccnc32)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
The InChIKey is DWEPTRXORAZSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3N5O/c1-11-10-12(5-6-13(11)19)25-17(28)24-8-3-9-27-15-14(4-2-7-23-15)26-16(27)18(20,21)22/h2,4-7,10H,3,8-9H2,1H3,(H2,24,25,28).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea?
1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea has a molecular weight of 456.27 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea is sourced from PubChem (CID 50788170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).