4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C64H67BF8IN9O5 — CID 159559129

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 159559129) has the molecular formula C64H67BF8IN9O5 and a molecular weight of 1332.00 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• PubChem CID: 159559129
• Molecular Formula: C64H67BF8IN9O5
• Molecular Weight: 1332.00 g/mol
• Exact Mass: 1331.43
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(B(O)O)cn(CC3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C26H25F4N3O.C19H22BF2N3O3.C19H20F2IN3O/c1-15-23(16(2)34-32-15)20-11-22-24(31-12-20)21(18-3-5-19(6-4-18)25(27)28)14-33(22)13-17-7-9-26(29,30)10-8-17;1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(20(26)27)10-25(16)9-13-3-5-19(21,22)6-4-13;1-11-17(12(2)26-24-11)14-7-16-18(23-8-14)15(22)10-25(16)9-13-3-5-19(20,21)6-4-13/h3-6,11-12,14,17,25H,7-10,13H2,1-2H3;7-8,10,13,26-27H,3-6,9H2,1-2H3;7-8,10,13H,3-6,9H2,1-2H3
• InChIKey: MGJLEYVUHXZXDR-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 172.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1332.00
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 159559129) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(F)F)cc3)cn(CC3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(B(O)O)cn(CC3CCC(F)(F)CC3)c2c1.Cc1noc(C)c1-c1cnc2c(I)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

The InChIKey is MGJLEYVUHXZXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O.C19H22BF2N3O3.C19H20F2IN3O/c1-15-23(16(2)34-32-15)20-11-22-24(31-12-20)21(18-3-5-19(6-4-18)25(27)28)14-33(22)13-17-7-9-26(29,30)10-8-17;1-11-17(12(2)28-24-11)14-7-16-18(23-8-14)15(20(26)27)10-25(16)9-13-3-5-19(21,22)6-4-13;1-11-17(12(2)26-24-11)14-7-16-18(23-8-14)15(22)10-25(16)9-13-3-5-19(20,21)6-4-13/h3-6,11-12,14,17,25H,7-10,13H2,1-2H3;7-8,10,13,26-27H,3-6,9H2,1-2H3;7-8,10,13H,3-6,9H2,1-2H3.

What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?

4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 1332.00 g/mol, XLogP of 16.29, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-3-[4-(difluoromethyl)phenyl]pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole;[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]boronic acid;4-[1-[(4,4-difluorocyclohexyl)methyl]-3-iodopyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159559129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).