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

C36H30F3N7O — CID 143251321

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

2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 143251321) has the molecular formula C36H30F3N7O and a molecular weight of 633.68 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 143251321
• Molecular Formula: C36H30F3N7O
• Molecular Weight: 633.68 g/mol
• Exact Mass: 633.25
• IUPAC Name: 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(CN4CCCCC4)c3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C36H30F3N7O/c37-25-13-14-31-33(30-15-16-40-36(43-30)42-26-9-4-7-23(19-26)21-45-17-2-1-3-18-45)34(44-46(31)22-25)24-8-5-10-27(20-24)41-35(47)32-28(38)11-6-12-29(32)39/h4-16,19-20,22H,1-3,17-18,21H2,(H,41,47)(H,40,42,43)
• InChIKey: GKXSYNSBXATFRP-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 143251321) is 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

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

The canonical SMILES for 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3cc(F)ccc3c2-c2ccnc(Nc3cccc(CN4CCCCC4)c3)n2)c1)c1c(F)cccc1F.

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

The InChIKey is GKXSYNSBXATFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N7O/c37-25-13-14-31-33(30-15-16-40-36(43-30)42-26-9-4-7-23(19-26)21-45-17-2-1-3-18-45)34(44-46(31)22-25)24-8-5-10-27(20-24)41-35(47)32-28(38)11-6-12-29(32)39/h4-16,19-20,22H,1-3,17-18,21H2,(H,41,47)(H,40,42,43).

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

2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 633.68 g/mol, XLogP of 7.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[3-[6-fluoro-3-[2-[3-(piperidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 143251321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).