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

C34H29F2N7O3S — CID 59513874

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

2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 59513874) has the molecular formula C34H29F2N7O3S and a molecular weight of 653.72 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]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-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 59513874
• Molecular Formula: C34H29F2N7O3S
• Molecular Weight: 653.72 g/mol
• Exact Mass: 653.20
• IUPAC Name: 2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: CS(=O)(=O)CCNCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1
• InChI: InChI=1S/C34H29F2N7O3S/c1-47(45,46)18-16-37-21-22-7-4-9-24(19-22)40-34-38-15-14-28(41-34)31-29-13-2-3-17-43(29)42-32(31)23-8-5-10-25(20-23)39-33(44)30-26(35)11-6-12-27(30)36/h2-15,17,19-20,37H,16,18,21H2,1H3,(H,39,44)(H,38,40,41)
• InChIKey: BCIJXHQLBSVCER-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 130.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.72
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2-methylsulfonylethylamino)methyl]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-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 59513874) is 2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]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-[(2-methylsulfonylethylamino)methyl]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-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is CS(=O)(=O)CCNCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)c1.

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

The InChIKey is BCIJXHQLBSVCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N7O3S/c1-47(45,46)18-16-37-21-22-7-4-9-24(19-22)40-34-38-15-14-28(41-34)31-29-13-2-3-17-43(29)42-32(31)23-8-5-10-25(20-23)39-33(44)30-26(35)11-6-12-27(30)36/h2-15,17,19-20,37H,16,18,21H2,1H3,(H,39,44)(H,38,40,41).

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

2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 653.72 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[3-[2-[3-[(2-methylsulfonylethylamino)methyl]anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 59513874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).