2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid

C27H28FN3O3 — CID 118059526

About 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (PubChem CID 118059526) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
• PubChem CID: 118059526
• Molecular Formula: C27H28FN3O3
• Molecular Weight: 461.54 g/mol
• Exact Mass: 461.21
• IUPAC Name: 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C27H28FN3O3/c1-17-25(18(2)34-30-17)21-13-23-26(29-14-21)22(20-8-6-19(7-9-20)12-24(32)33)15-31(23)16-27(28)10-4-3-5-11-27/h6-9,13-15H,3-5,10-12,16H2,1-2H3,(H,32,33)
• InChIKey: SQSOAHYRDIJZGH-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?

The IUPAC name of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid (CID 118059526) is 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(CC(=O)O)cc3)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?

The InChIKey is SQSOAHYRDIJZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-17-25(18(2)34-30-17)21-13-23-26(29-14-21)22(20-8-6-19(7-9-20)12-24(32)33)15-31(23)16-27(28)10-4-3-5-11-27/h6-9,13-15H,3-5,10-12,16H2,1-2H3,(H,32,33).

What are the key properties of 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid?

2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid has a molecular weight of 461.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 118059526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).