bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate

C86H62F15N17O18S — CID 160610383

About bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate

bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate (PubChem CID 160610383) has the molecular formula C86H62F15N17O18S and a molecular weight of 1938.58 g/mol. Its IUPAC name is bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate.

Molecular Properties

• Compound Name: bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate
• PubChem CID: 160610383
• Molecular Formula: C86H62F15N17O18S
• Molecular Weight: 1938.58 g/mol
• Exact Mass: 1937.39
• IUPAC Name: bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate
• SMILES: CS(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.Cc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)no1.Cn1ccnc1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.Cn1ccnc1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1=CCN=C1
• InChI: InChI=1S/2C18H13F3N4O3.C18H12F3N3O3.C17H11F3N4O4.C15H11F3N2O4S.H2O/c2*1-24-9-8-22-15(24)10-25-16-14(27-17(25)26)7-6-13(23-16)11-2-4-12(5-3-11)28-18(19,20)21;19-18(20,21)27-13-3-1-12(2-4-13)14-5-6-15-16(23-14)24(17(25)26-15)10-11-7-8-22-9-11;1-9-21-14(23-28-9)8-24-15-13(26-16(24)25)7-6-12(22-15)10-2-4-11(5-3-10)27-17(18,19)20;1-25(22)8-20-13-12(23-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)24-15(16,17)18;/h2*2-9H,10H2,1H3;1-7,9H,8,10H2;2-7H,8H2,1H3;2-7H,8H2,1H3;1H2
• InChIKey: XARORDVGQUYBRO-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 421.79 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1938.58
LogP ≤ 5	15.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate?

The IUPAC name of bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate (CID 160610383) is bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate.

What is the SMILES notation for bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate?

The canonical SMILES for bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate is CS(=O)Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.Cc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)no1.Cn1ccnc1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.Cn1ccnc1Cn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.O.O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1=CCN=C1.

What is the InChIKey of bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate?

The InChIKey is XARORDVGQUYBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13F3N4O3.C18H12F3N3O3.C17H11F3N4O4.C15H11F3N2O4S.H2O/c2*1-24-9-8-22-15(24)10-25-16-14(27-17(25)26)7-6-13(23-16)11-2-4-12(5-3-11)28-18(19,20)21;19-18(20,21)27-13-3-1-12(2-4-13)14-5-6-15-16(23-14)24(17(25)26-15)10-11-7-8-22-9-11;1-9-21-14(23-28-9)8-24-15-13(26-16(24)25)7-6-12(22-15)10-2-4-11(5-3-10)27-17(18,19)20;1-25(22)8-20-13-12(23-14(20)21)7-6-11(19-13)9-2-4-10(5-3-9)24-15(16,17)18;/h2*2-9H,10H2,1H3;1-7,9H,8,10H2;2-7H,8H2,1H3;2-7H,8H2,1H3;1H2.

What are the key properties of bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate?

bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate has a molecular weight of 1938.58 g/mol, XLogP of 15.60, 20 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-[(1-methylimidazol-2-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one);3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(methylsulfinylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(2H-pyrrol-4-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;hydrate is sourced from PubChem (CID 160610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).