4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

C27H25F2N3O3 — CID 118059594

About 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (PubChem CID 118059594) has the molecular formula C27H25F2N3O3 and a molecular weight of 477.51 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• PubChem CID: 118059594
• Molecular Formula: C27H25F2N3O3
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
• SMILES: Cn1cc(-c2cnc3c(-c4ccc(C(=O)O)cc4)cn(CC4CCC(F)(F)CC4)c3c2)ccc1=O
• InChI: InChI=1S/C27H25F2N3O3/c1-31-15-20(6-7-24(31)33)21-12-23-25(30-13-21)22(18-2-4-19(5-3-18)26(34)35)16-32(23)14-17-8-10-27(28,29)11-9-17/h2-7,12-13,15-17H,8-11,14H2,1H3,(H,34,35)
• InChIKey: ZIQUJRDJVOKMAG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 77.12 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	477.51
LogP ≤ 5	5.59
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-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid?

The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid (CID 118059594) is 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid.

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

The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is Cn1cc(-c2cnc3c(-c4ccc(C(=O)O)cc4)cn(CC4CCC(F)(F)CC4)c3c2)ccc1=O.

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

The InChIKey is ZIQUJRDJVOKMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O3/c1-31-15-20(6-7-24(31)33)21-12-23-25(30-13-21)22(18-2-4-19(5-3-18)26(34)35)16-32(23)14-17-8-10-27(28,29)11-9-17/h2-7,12-13,15-17H,8-11,14H2,1H3,(H,34,35).

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

4-[1-[(4,4-difluorocyclohexyl)methyl]-6-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid has a molecular weight of 477.51 g/mol, XLogP of 5.59, 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-(1-methyl-6-oxo-3-pyridinyl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 118059594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).