3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole

C23H20ClF3N6O2S — CID 146290094

About 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole

3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 146290094) has the molecular formula C23H20ClF3N6O2S and a molecular weight of 536.97 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole
• PubChem CID: 146290094
• Molecular Formula: C23H20ClF3N6O2S
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.10
• IUPAC Name: 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole
• SMILES: CCS(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc(C2CC(c3ccc(Cl)cc3)=NO2)n1C
• InChI: InChI=1S/C23H20ClF3N6O2S/c1-4-36(34)22-18(21-29-16-9-13(23(25,26)27)11-28-19(16)32(21)2)30-20(33(22)3)17-10-15(31-35-17)12-5-7-14(24)8-6-12/h5-9,11,17H,4,10H2,1-3H3
• InChIKey: NITCQBLHEHXHCM-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole?

The IUPAC name of 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole (CID 146290094) is 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole.

What is the SMILES notation for 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole?

The canonical SMILES for 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole is CCS(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)nc(C2CC(c3ccc(Cl)cc3)=NO2)n1C.

What is the InChIKey of 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole?

The InChIKey is NITCQBLHEHXHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2S/c1-4-36(34)22-18(21-29-16-9-13(23(25,26)27)11-28-19(16)32(21)2)30-20(33(22)3)17-10-15(31-35-17)12-5-7-14(24)8-6-12/h5-9,11,17H,4,10H2,1-3H3.

What are the key properties of 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole?

3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 536.97 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-[5-ethylsulfinyl-1-methyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazol-2-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 146290094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).