N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

C36H30ClF2N7O3 — CID 11556610

About N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide

N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 11556610) has the molecular formula C36H30ClF2N7O3 and a molecular weight of 682.13 g/mol. Its IUPAC name is N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• PubChem CID: 11556610
• Molecular Formula: C36H30ClF2N7O3
• Molecular Weight: 682.13 g/mol
• Exact Mass: 681.21
• IUPAC Name: N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide
• SMILES: O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C36H30ClF2N7O3/c37-26-22-25(10-11-31(26)49-20-17-45-15-18-48-19-16-45)42-36-40-13-12-29(43-36)33-30-9-1-2-14-46(30)44-34(33)23-5-3-6-24(21-23)41-35(47)32-27(38)7-4-8-28(32)39/h1-14,21-22H,15-20H2,(H,41,47)(H,40,42,43)
• InChIKey: QLKXFSNPQPULGK-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.13
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide (CID 11556610) is N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is O=C(Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc(OCCN4CCOCC4)c(Cl)c3)n2)c1)c1c(F)cccc1F.

What is the InChIKey of N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

The InChIKey is QLKXFSNPQPULGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClF2N7O3/c37-26-22-25(10-11-31(26)49-20-17-45-15-18-48-19-16-45)42-36-40-13-12-29(43-36)33-30-9-1-2-14-46(30)44-34(33)23-5-3-6-24(21-23)41-35(47)32-27(38)7-4-8-28(32)39/h1-14,21-22H,15-20H2,(H,41,47)(H,40,42,43).

What are the key properties of N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide?

N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 682.13 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-chloro-4-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 11556610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).