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

C28H34F2N6O2 — CID 118059786

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

4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (PubChem CID 118059786) has the molecular formula C28H34F2N6O2 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
• PubChem CID: 118059786
• Molecular Formula: C28H34F2N6O2
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.27
• IUPAC Name: 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnn(CCN4CCOCC4)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C28H34F2N6O2/c1-19-26(20(2)38-33-19)22-13-25-27(31-14-22)24(18-35(25)16-21-3-5-28(29,30)6-4-21)23-15-32-36(17-23)8-7-34-9-11-37-12-10-34/h13-15,17-18,21H,3-12,16H2,1-2H3
• InChIKey: YBYDSLDGOFWTCO-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 74.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine (CID 118059786) is 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine.

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

The canonical SMILES for 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is Cc1noc(C)c1-c1cnc2c(-c3cnn(CCN4CCOCC4)c3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is YBYDSLDGOFWTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O2/c1-19-26(20(2)38-33-19)22-13-25-27(31-14-22)24(18-35(25)16-21-3-5-28(29,30)6-4-21)23-15-32-36(17-23)8-7-34-9-11-37-12-10-34/h13-15,17-18,21H,3-12,16H2,1-2H3.

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

4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine has a molecular weight of 524.62 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrazol-1-yl]ethyl]morpholine is sourced from PubChem (CID 118059786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).