1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

C20H13ClF3N5O3 — CID 42625505

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 42625505) has the molecular formula C20H13ClF3N5O3 and a molecular weight of 463.80 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
• PubChem CID: 42625505
• Molecular Formula: C20H13ClF3N5O3
• Molecular Weight: 463.80 g/mol
• Exact Mass: 463.07
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H13ClF3N5O3/c21-14-6-3-11(9-13(14)20(22,23)24)27-18(30)26-10-1-4-12(5-2-10)32-15-7-8-25-17-16(15)28-19(31)29-17/h1-9H,(H2,26,27,30)(H2,25,28,29,31)
• InChIKey: MBDHTDOTFOZBKB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 111.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 42625505) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is MBDHTDOTFOZBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O3/c21-14-6-3-11(9-13(14)20(22,23)24)27-18(30)26-10-1-4-12(5-2-10)32-15-7-8-25-17-16(15)28-19(31)29-17/h1-9H,(H2,26,27,30)(H2,25,28,29,31).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 463.80 g/mol, XLogP of 5.36, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 42625505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).