2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

C34H25F5N6O4 — CID 59513776

About 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide

2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 59513776) has the molecular formula C34H25F5N6O4 and a molecular weight of 676.60 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 59513776
• Molecular Formula: C34H25F5N6O4
• Molecular Weight: 676.60 g/mol
• Exact Mass: 676.19
• IUPAC Name: 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4c(C(F)(F)F)cccc34)n2)cc(OC)c1OC
• InChI: InChI=1S/C34H25F5N6O4/c1-47-25-16-20(17-26(48-2)31(25)49-3)42-33-40-14-13-23(43-33)29-24-11-6-12-27(34(37,38)39)45(24)44-30(29)18-7-4-8-19(15-18)41-32(46)28-21(35)9-5-10-22(28)36/h4-17H,1-3H3,(H,41,46)(H,40,42,43)
• InChIKey: QBJYLUIUOXWZHF-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 111.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 59513776) is 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is COc1cc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4c(C(F)(F)F)cccc34)n2)cc(OC)c1OC.

What is the InChIKey of 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The InChIKey is QBJYLUIUOXWZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F5N6O4/c1-47-25-16-20(17-26(48-2)31(25)49-3)42-33-40-14-13-23(43-33)29-24-11-6-12-27(34(37,38)39)45(24)44-30(29)18-7-4-8-19(15-18)41-32(46)28-21(35)9-5-10-22(28)36/h4-17H,1-3H3,(H,41,46)(H,40,42,43).

What are the key properties of 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 676.60 g/mol, XLogP of 7.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[7-(trifluoromethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 59513776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).