4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide

C27H18F5N5O — CID 162687462

About 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide

4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide (PubChem CID 162687462) has the molecular formula C27H18F5N5O and a molecular weight of 523.47 g/mol. Its IUPAC name is 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
• PubChem CID: 162687462
• Molecular Formula: C27H18F5N5O
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.14
• IUPAC Name: 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
• SMILES: O=C(Nc1cc(-c2[nH]c3ccc(F)nc3c2-c2cc(F)ccn2)ccn1)C(CC(F)F)c1ccc(F)cc1
• InChI: InChI=1S/C27H18F5N5O/c28-16-3-1-14(2-4-16)18(13-21(30)31)27(38)37-23-11-15(7-9-34-23)25-24(20-12-17(29)8-10-33-20)26-19(35-25)5-6-22(32)36-26/h1-12,18,21,35H,13H2,(H,34,37,38)
• InChIKey: DWUHADQLOQYNJL-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The IUPAC name of 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide (CID 162687462) is 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide.

What is the SMILES notation for 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The canonical SMILES for 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide is O=C(Nc1cc(-c2[nH]c3ccc(F)nc3c2-c2cc(F)ccn2)ccn1)C(CC(F)F)c1ccc(F)cc1.

What is the InChIKey of 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

The InChIKey is DWUHADQLOQYNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F5N5O/c28-16-3-1-14(2-4-16)18(13-21(30)31)27(38)37-23-11-15(7-9-34-23)25-24(20-12-17(29)8-10-33-20)26-19(35-25)5-6-22(32)36-26/h1-12,18,21,35H,13H2,(H,34,37,38).

What are the key properties of 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide?

4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide has a molecular weight of 523.47 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162687462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).