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

C31H23F2N7O — CID 59513860

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

N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 59513860) has the molecular formula C31H23F2N7O and a molecular weight of 547.57 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
• PubChem CID: 59513860
• Molecular Formula: C31H23F2N7O
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
• SMILES: NCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)ccc5F)c4)nn4ccccc34)n2)c1
• InChI: InChI=1S/C31H23F2N7O/c32-21-10-11-25(33)24(17-21)30(41)36-23-8-4-6-20(16-23)29-28(27-9-1-2-14-40(27)39-29)26-12-13-35-31(38-26)37-22-7-3-5-19(15-22)18-34/h1-17H,18,34H2,(H,36,41)(H,35,37,38)
• InChIKey: FKGYZCBIBXCCNB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 110.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide (CID 59513860) is N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide.

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

The canonical SMILES for N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide is NCc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5cc(F)ccc5F)c4)nn4ccccc34)n2)c1.

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

The InChIKey is FKGYZCBIBXCCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N7O/c32-21-10-11-25(33)24(17-21)30(41)36-23-8-4-6-20(16-23)29-28(27-9-1-2-14-40(27)39-29)26-12-13-35-31(38-26)37-22-7-3-5-19(15-22)18-34/h1-17H,18,34H2,(H,36,41)(H,35,37,38).

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

N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 547.57 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 59513860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).