1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea

C22H17ClF3N5O3 — CID 24850090

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea (PubChem CID 24850090) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
• PubChem CID: 24850090
• Molecular Formula: C22H17ClF3N5O3
• Molecular Weight: 491.86 g/mol
• Exact Mass: 491.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea
• SMILES: Cn1c(=O)n(C)c2c(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc21
• InChI: InChI=1S/C22H17ClF3N5O3/c1-30-18-17(8-9-27-19(18)31(2)21(30)33)34-14-5-3-4-12(10-14)28-20(32)29-13-6-7-16(23)15(11-13)22(24,25)26/h3-11H,1-2H3,(H2,28,29,32)
• InChIKey: SWKGPGSXADTRMJ-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea (CID 24850090) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea is Cn1c(=O)n(C)c2c(Oc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc21.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?

The InChIKey is SWKGPGSXADTRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-30-18-17(8-9-27-19(18)31(2)21(30)33)34-14-5-3-4-12(10-14)28-20(32)29-13-6-7-16(23)15(11-13)22(24,25)26/h3-11H,1-2H3,(H2,28,29,32).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea has a molecular weight of 491.86 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(1,3-dimethyl-2-oxoimidazo[4,5-b]pyridin-7-yl)oxyphenyl]urea is sourced from PubChem (CID 24850090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).