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

C26H26F2N4O3 — CID 118060163

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

methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate (PubChem CID 118060163) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate
• PubChem CID: 118060163
• Molecular Formula: C26H26F2N4O3
• Molecular Weight: 480.52 g/mol
• Exact Mass: 480.20
• IUPAC Name: methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1
• InChI: InChI=1S/C26H26F2N4O3/c1-15-23(16(2)35-31-15)19-10-22-24(30-12-19)20(18-4-5-21(29-11-18)25(33)34-3)14-32(22)13-17-6-8-26(27,28)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3
• InChIKey: DLOVUJJZIWUSJG-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 83.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.52
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate (CID 118060163) is methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate.

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

The canonical SMILES for methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cn(CC3CCC(F)(F)CC3)c3cc(-c4c(C)noc4C)cnc23)cn1.

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

The InChIKey is DLOVUJJZIWUSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-15-23(16(2)35-31-15)19-10-22-24(30-12-19)20(18-4-5-21(29-11-18)25(33)34-3)14-32(22)13-17-6-8-26(27,28)9-7-17/h4-5,10-12,14,17H,6-9,13H2,1-3H3.

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

methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 118060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).