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

C26H24F3N3O3 — CID 118059407

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (PubChem CID 118059407) has the molecular formula C26H24F3N3O3 and a molecular weight of 483.49 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
• PubChem CID: 118059407
• Molecular Formula: C26H24F3N3O3
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.18
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(CC3CCC(F)(F)CC3)c2c1
• InChI: InChI=1S/C26H24F3N3O3/c1-14-23(15(2)35-31-14)18-10-22-24(30-11-18)20(17-3-4-19(25(33)34)21(27)9-17)13-32(22)12-16-5-7-26(28,29)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,33,34)
• InChIKey: CINJGSSQKCOIST-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	6.64
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 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid (CID 118059407) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn(CC3CCC(F)(F)CC3)c2c1.

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

The InChIKey is CINJGSSQKCOIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3/c1-14-23(15(2)35-31-14)18-10-22-24(30-11-18)20(17-3-4-19(25(33)34)21(27)9-17)13-32(22)12-16-5-7-26(28,29)8-6-16/h3-4,9-11,13,16H,5-8,12H2,1-2H3,(H,33,34).

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid has a molecular weight of 483.49 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118059407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).