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

C35H28F3N7O — CID 59513751

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

2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (PubChem CID 59513751) has the molecular formula C35H28F3N7O and a molecular weight of 619.65 g/mol. Its IUPAC name is 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• PubChem CID: 59513751
• Molecular Formula: C35H28F3N7O
• Molecular Weight: 619.65 g/mol
• Exact Mass: 619.23
• IUPAC Name: 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
• SMILES: O=C(Nc1cccc(-c2nn3cccc(F)c3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F
• InChI: InChI=1S/C35H28F3N7O/c36-26-11-5-12-27(37)30(26)34(46)40-25-10-4-8-23(20-25)32-31(33-28(38)13-6-18-45(33)43-32)29-14-15-39-35(42-29)41-24-9-3-7-22(19-24)21-44-16-1-2-17-44/h3-15,18-20H,1-2,16-17,21H2,(H,40,46)(H,39,41,42)
• InChIKey: JAJHEKMMNYIOQO-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide (CID 59513751) is 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-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-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is O=C(Nc1cccc(-c2nn3cccc(F)c3c2-c2ccnc(Nc3cccc(CN4CCCC4)c3)n2)c1)c1c(F)cccc1F.

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

The InChIKey is JAJHEKMMNYIOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N7O/c36-26-11-5-12-27(37)30(26)34(46)40-25-10-4-8-23(20-25)32-31(33-28(38)13-6-18-45(33)43-32)29-14-15-39-35(42-29)41-24-9-3-7-22(19-24)21-44-16-1-2-17-44/h3-15,18-20H,1-2,16-17,21H2,(H,40,46)(H,39,41,42).

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

2,6-difluoro-N-[3-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide has a molecular weight of 619.65 g/mol, XLogP of 7.47, 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-[4-fluoro-3-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide is sourced from PubChem (CID 59513751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).