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

C24H18F3N7O3 — CID 45141107

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

1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (PubChem CID 45141107) has the molecular formula C24H18F3N7O3 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
• PubChem CID: 45141107
• Molecular Formula: C24H18F3N7O3
• Molecular Weight: 509.45 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)[nH]c34)c2)cc1
• InChI: InChI=1S/C24H18F3N7O3/c1-13-5-7-15(8-6-13)34-19(12-18(33-34)24(25,26)27)30-22(35)29-14-3-2-4-16(11-14)37-17-9-10-28-21-20(17)31-23(36)32-21/h2-12H,1H3,(H2,29,30,35)(H2,28,31,32,36)
• InChIKey: ZNKSMEBCRBGMDJ-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 129.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.45
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea (CID 45141107) is 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea.

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

The canonical SMILES for 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)[nH]c34)c2)cc1.

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

The InChIKey is ZNKSMEBCRBGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N7O3/c1-13-5-7-15(8-6-13)34-19(12-18(33-34)24(25,26)27)30-22(35)29-14-3-2-4-16(11-14)37-17-9-10-28-21-20(17)31-23(36)32-21/h2-12H,1H3,(H2,29,30,35)(H2,28,31,32,36).

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

1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea has a molecular weight of 509.45 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]-3-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]urea is sourced from PubChem (CID 45141107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).