1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea

C18H16F3N5O3 — CID 53004182

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
SMILESO=C(NCCn1c(C(F)(F)F)nc2cccnc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)16-25-12-2-1-5-22-15(12)26(16)7-6-23-17(27)24-11-3-4-13-14(10-11)29-9-8-28-13/h1-5,10H,6-9H2,(H2,23,24,27)
InChIKeyOFOBSIADFYYEQA-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.04
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (PubChem CID 53004182) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
PubChem CID53004182
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
SMILESO=C(NCCn1c(C(F)(F)F)nc2cccnc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)16-25-12-2-1-5-22-15(12)26(16)7-6-23-17(27)24-11-3-4-13-14(10-11)29-9-8-28-13/h1-5,10H,6-9H2,(H2,23,24,27)
InChIKeyOFOBSIADFYYEQA-UHFFFAOYSA-N
XLogP3.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 50788170
1-(2,4-dimethylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331573
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(2-phenylethyl)benzimidazol-1-yl]ethyl]urea
CID 50762211
1-(3,4-dimethylphenyl)-3-[2-[2-(4-fluorophenyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
CID 53021811
1-(2,3-dimethylphenyl)-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331558
2-bromo-N-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]benzamide
CID 53004120
1-butan-2-yl-3-[3-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]propyl]urea
CID 46331591
1-(4-ethoxyphenyl)-3-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]urea
CID 46287097
1-[3-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 50788173
N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
CID 16767097
1-(4-ethoxyphenyl)-3-[2-(2-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)ethyl]urea
CID 53021931
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (CID 53004182) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is O=C(NCCn1c(C(F)(F)F)nc2cccnc21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The InChIKey is OFOBSIADFYYEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)16-25-12-2-1-5-22-15(12)26(16)7-6-23-17(27)24-11-3-4-13-14(10-11)29-9-8-28-13/h1-5,10H,6-9H2,(H2,23,24,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea has a molecular weight of 407.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is sourced from PubChem (CID 53004182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).