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

C18H17ClF3N5O3 — CID 53004172

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

1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (PubChem CID 53004172) has the molecular formula C18H17ClF3N5O3 and a molecular weight of 443.81 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
• PubChem CID: 53004172
• Molecular Formula: C18H17ClF3N5O3
• Molecular Weight: 443.81 g/mol
• Exact Mass: 443.10
• IUPAC Name: 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea
• SMILES: COc1cc(OC)c(NC(=O)NCCn2c(C(F)(F)F)nc3cccnc32)cc1Cl
• InChI: InChI=1S/C18H17ClF3N5O3/c1-29-13-9-14(30-2)12(8-10(13)19)26-17(28)24-6-7-27-15-11(4-3-5-23-15)25-16(27)18(20,21)22/h3-5,8-9H,6-7H2,1-2H3,(H2,24,26,28)
• InChIKey: AMNBNIRKIASXCX-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.81
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?

The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea (CID 53004172) is 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea.

What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?

The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is COc1cc(OC)c(NC(=O)NCCn2c(C(F)(F)F)nc3cccnc32)cc1Cl.

What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?

The InChIKey is AMNBNIRKIASXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O3/c1-29-13-9-14(30-2)12(8-10(13)19)26-17(28)24-6-7-27-15-11(4-3-5-23-15)25-16(27)18(20,21)22/h3-5,8-9H,6-7H2,1-2H3,(H2,24,26,28).

What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea?

1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea has a molecular weight of 443.81 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2,4-dimethoxyphenyl)-3-[2-[2-(trifluoromethyl)imidazo[4,5-b]pyridin-3-yl]ethyl]urea is sourced from PubChem (CID 53004172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).