4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate

C74H69Br2F5IN9O11 — CID 159269187

About 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate

4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate (PubChem CID 159269187) has the molecular formula C74H69Br2F5IN9O11 and a molecular weight of 1642.12 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate
• PubChem CID: 159269187
• Molecular Formula: C74H69Br2F5IN9O11
• Molecular Weight: 1642.12 g/mol
• Exact Mass: 1639.24
• IUPAC Name: 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate
• SMILES: CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1.CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1F.Cc1noc(C)c1-c1cnc2[nH]ccc2c1.Cc1noc(C)c1-c1cnc2c(c1)c(I)cn2-c1ccc(F)cc1F.Cc1noc(C)c1-c1cnc2c(ccn2-c2ccc(F)cc2F)c1
• InChI: InChI=1S/C18H12F2IN3O.C18H13F2N3O.C13H16BrFO4.C13H17BrO4.C12H11N3O/c1-9-17(10(2)25-23-9)11-5-13-15(21)8-24(18(13)22-7-11)16-4-3-12(19)6-14(16)20;1-10-17(11(2)24-22-10)13-7-12-5-6-23(18(12)21-9-13)16-4-3-14(19)8-15(16)20;1-4-17-9-7-8(13(16)19-6-3)11(15)12(10(9)14)18-5-2;1-4-16-10-7-9(13(15)18-6-3)8-11(12(10)14)17-5-2;1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-8H,1-2H3;3-9H,1-2H3;7H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;3-6H,1-2H3,(H,13,14)
• InChIKey: KXMHLRPCJGYZBK-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 231.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1642.12
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate?

The IUPAC name of 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate (CID 159269187) is 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate.

What is the SMILES notation for 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate?

The canonical SMILES for 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate is CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1.CCOC(=O)c1cc(OCC)c(Br)c(OCC)c1F.Cc1noc(C)c1-c1cnc2[nH]ccc2c1.Cc1noc(C)c1-c1cnc2c(c1)c(I)cn2-c1ccc(F)cc1F.Cc1noc(C)c1-c1cnc2c(ccn2-c2ccc(F)cc2F)c1.

What is the InChIKey of 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate?

The InChIKey is KXMHLRPCJGYZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2IN3O.C18H13F2N3O.C13H16BrFO4.C13H17BrO4.C12H11N3O/c1-9-17(10(2)25-23-9)11-5-13-15(21)8-24(18(13)22-7-11)16-4-3-12(19)6-14(16)20;1-10-17(11(2)24-22-10)13-7-12-5-6-23(18(12)21-9-13)16-4-3-14(19)8-15(16)20;1-4-17-9-7-8(13(16)19-6-3)11(15)12(10(9)14)18-5-2;1-4-16-10-7-9(13(15)18-6-3)8-11(12(10)14)17-5-2;1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-8H,1-2H3;3-9H,1-2H3;7H,4-6H2,1-3H3;7-8H,4-6H2,1-3H3;3-6H,1-2H3,(H,13,14).

What are the key properties of 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate?

4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate has a molecular weight of 1642.12 g/mol, XLogP of 19.58, 17 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,4-difluorophenyl)-3-iodopyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;4-[1-(2,4-difluorophenyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2-oxazole;ethyl 4-bromo-3,5-diethoxybenzoate;ethyl 4-bromo-3,5-diethoxy-2-fluorobenzoate is sourced from PubChem (CID 159269187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).