1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

C18H17F3N4O — CID 90556420

IUPAC1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCn1ccc2cccnc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-5-1-6-15(12-14)24-17(26)23-9-3-10-25-11-7-13-4-2-8-22-16(13)25/h1-2,4-8,11-12H,3,9-10H2,(H2,23,24,26)
InChIKeyZUGXJUKBEQJVIH-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.27
Rot. Bonds5

About 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90556420) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90556420
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC Name1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCn1ccc2cccnc21)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O/c19-18(20,21)14-5-1-6-15(12-14)24-17(26)23-9-3-10-25-11-7-13-4-2-8-22-16(13)25/h1-2,4-8,11-12H,3,9-10H2,(H2,23,24,26)
InChIKeyZUGXJUKBEQJVIH-UHFFFAOYSA-N
XLogP4.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50788173
1-(4-ethoxyphenyl)-3-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)urea
CID 90556407
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-(2-quinolin-6-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 112975894
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
2-(3-methylphenyl)-N-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)acetamide
CID 90556327
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 30868250
1-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 90556420) is 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCCn1ccc2cccnc21)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZUGXJUKBEQJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O/c19-18(20,21)14-5-1-6-15(12-14)24-17(26)23-9-3-10-25-11-7-13-4-2-8-22-16(13)25/h1-2,4-8,11-12H,3,9-10H2,(H2,23,24,26).
What are the key properties of 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 362.36 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyrrolo[2,3-b]pyridin-1-ylpropyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90556420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).