2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C33H25F3N6O3 — CID 44529467

About 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 44529467) has the molecular formula C33H25F3N6O3 and a molecular weight of 610.60 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 44529467
• Molecular Formula: C33H25F3N6O3
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.19
• IUPAC Name: 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: COCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F
• InChI: InChI=1S/C33H25F3N6O3/c1-44-16-17-45-28-12-11-22(19-25(28)36)39-33-37-14-13-26(40-33)30-27-10-2-3-15-42(27)41-31(30)20-6-4-7-21(18-20)38-32(43)29-23(34)8-5-9-24(29)35/h2-15,18-19H,16-17H2,1H3,(H,38,43)(H,37,39,40)
• InChIKey: UFZOPMYQOFIYFM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.60
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 44529467) is 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is COCCOc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1F.

What is the InChIKey of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is UFZOPMYQOFIYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F3N6O3/c1-44-16-17-45-28-12-11-22(19-25(28)36)39-33-37-14-13-26(40-33)30-27-10-2-3-15-42(27)41-31(30)20-6-4-7-21(18-20)38-32(43)29-23(34)8-5-9-24(29)35/h2-15,18-19H,16-17H2,1H3,(H,38,43)(H,37,39,40).

What are the key properties of 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 610.60 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[3-[2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 44529467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).