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

C17H16F3N5O — CID 53019866

IUPAC1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
SMILESCc1ccccc1NC(=O)NCCn1c(C(F)(F)F)nc2cccnc21
InChIInChI=1S/C17H16F3N5O/c1-11-5-2-3-6-12(11)24-16(26)22-9-10-25-14-13(7-4-8-21-14)23-15(25)17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,24,26)
InChIKeyDLEBXYQAINKGPF-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.58
Rot. Bonds4

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

1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (PubChem CID 53019866) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
PubChem CID53019866
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
SMILESCc1ccccc1NC(=O)NCCn1c(C(F)(F)F)nc2cccnc21
InChIInChI=1S/C17H16F3N5O/c1-11-5-2-3-6-12(11)24-16(26)22-9-10-25-14-13(7-4-8-21-14)23-15(25)17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,24,26)
InChIKeyDLEBXYQAINKGPF-UHFFFAOYSA-N
XLogP3.58
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The IUPAC name of 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (CID 53019866) is 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The canonical SMILES for 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is Cc1ccccc1NC(=O)NCCn1c(C(F)(F)F)nc2cccnc21.
What is the InChIKey of 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
The InChIKey is DLEBXYQAINKGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-11-5-2-3-6-12(11)24-16(26)22-9-10-25-14-13(7-4-8-21-14)23-15(25)17(18,19)20/h2-8H,9-10H2,1H3,(H2,22,24,26).
What are the key properties of 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?
1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea has a molecular weight of 363.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is sourced from PubChem (CID 53019866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).