4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

C63H67F6N11O5 — CID 126722342

About 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate

4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (PubChem CID 126722342) has the molecular formula C63H67F6N11O5 and a molecular weight of 1172.29 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• PubChem CID: 126722342
• Molecular Formula: C63H67F6N11O5
• Molecular Weight: 1172.29 g/mol
• Exact Mass: 1171.52
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.Cc1onc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C27H27F2N3O3.2C18H20F2N4O/c1-16-24(17(2)35-31-16)21-12-23-25(30-13-21)22(19-4-6-20(7-5-19)26(33)34-3)15-32(23)14-18-8-10-27(28,29)11-9-18;1-11-16(17(21)23-25-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12;1-11-16(17(21)25-23-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12/h4-7,12-13,15,18H,8-11,14H2,1-3H3;4,7-9,12H,2-3,5-6,10H2,1H3,(H2,21,23);4,7-9,12H,2-3,5-6,10,21H2,1H3
• InChIKey: IUKQOPCFLIGOHI-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 209.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.29
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate (CID 126722342) is 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.Cc1onc(N)c1-c1cnc2ccn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

The InChIKey is IUKQOPCFLIGOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O3.2C18H20F2N4O/c1-16-24(17(2)35-31-16)21-12-23-25(30-13-21)22(19-4-6-20(7-5-19)26(33)34-3)15-32(23)14-18-8-10-27(28,29)11-9-18;1-11-16(17(21)23-25-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12;1-11-16(17(21)25-23-11)13-8-15-14(22-9-13)4-7-24(15)10-12-2-5-18(19,20)6-3-12/h4-7,12-13,15,18H,8-11,14H2,1-3H3;4,7-9,12H,2-3,5-6,10H2,1H3,(H2,21,23);4,7-9,12H,2-3,5-6,10,21H2,1H3.

What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate?

4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate has a molecular weight of 1172.29 g/mol, XLogP of 15.40, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-3-methyl-1,2-oxazol-5-amine;4-[1-[(4,4-difluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-6-yl]-5-methyl-1,2-oxazol-3-amine;methyl 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 126722342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).