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

C26H25F2N3O3 — CID 118059485

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

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118059485) has the molecular formula C26H25F2N3O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 118059485
• Molecular Formula: C26H25F2N3O3
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.20
• IUPAC Name: 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33)/i13D2
• InChIKey: DTMVBMDAHPCQDW-KLTYLHELSA-N
• XLogP: 6.50
• TPSA: 81.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	6.50
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-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118059485) is 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

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

The canonical SMILES for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)cc21.

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

The InChIKey is DTMVBMDAHPCQDW-KLTYLHELSA-N. The full InChI is InChI=1S/C26H25F2N3O3/c1-15-23(16(2)34-30-15)20-11-22-24(29-12-20)21(18-3-5-19(6-4-18)25(32)33)14-31(22)13-17-7-9-26(27,28)10-8-17/h3-6,11-12,14,17H,7-10,13H2,1-2H3,(H,32,33)/i13D2.

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

4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 467.51 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118059485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).