4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate

C46H48F4N6O4 — CID 160711191

About 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate

4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (PubChem CID 160711191) has the molecular formula C46H48F4N6O4 and a molecular weight of 824.92 g/mol. Its IUPAC name is 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.

Molecular Properties

• Compound Name: 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
• PubChem CID: 160711191
• Molecular Formula: C46H48F4N6O4
• Molecular Weight: 824.92 g/mol
• Exact Mass: 824.37
• IUPAC Name: 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1.Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C27H27F2N3O3.C19H21F2N3O/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3;1-11-17(12(2)25-24-11)15-8-16-14(9-22-18(16)23-10-15)7-13-3-5-19(20,21)6-4-13/h4-7,13-15,18H,8-12H2,1-3H3;8-10,13H,3-7H2,1-2H3,(H,22,23)
• InChIKey: RRWNREPQXYYULD-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 124.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.92
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The IUPAC name of 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate (CID 160711191) is 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate.

What is the SMILES notation for 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The canonical SMILES for 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is COC(=O)c1ccc(-n2cc(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc32)cc1.Cc1noc(C)c1-c1cnc2[nH]cc(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

The InChIKey is RRWNREPQXYYULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3.C19H21F2N3O/c1-16-24(17(2)35-31-16)20-13-23-21(12-18-8-10-27(28,29)11-9-18)15-32(25(23)30-14-20)22-6-4-19(5-7-22)26(33)34-3;1-11-17(12(2)25-24-11)15-8-16-14(9-22-18(16)23-10-15)7-13-3-5-19(20,21)6-4-13/h4-7,13-15,18H,8-12H2,1-3H3;8-10,13H,3-7H2,1-2H3,(H,22,23).

What are the key properties of 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate?

4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate has a molecular weight of 824.92 g/mol, XLogP of 11.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole;methyl 4-[3-[(4,4-difluorocyclohexyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]benzoate is sourced from PubChem (CID 160711191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).