2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

C29H24F3N7O — CID 59513726

About 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide

2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide (PubChem CID 59513726) has the molecular formula C29H24F3N7O and a molecular weight of 543.55 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
• PubChem CID: 59513726
• Molecular Formula: C29H24F3N7O
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.20
• IUPAC Name: 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
• SMILES: CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)C(F)(F)F)c5)nn5ccccc45)n3)cc2C1
• InChI: InChI=1S/C29H24F3N7O/c1-38-14-11-18-8-9-22(16-20(18)17-38)35-28-33-12-10-23(36-28)25-24-7-2-3-13-39(24)37-26(25)19-5-4-6-21(15-19)34-27(40)29(30,31)32/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,34,40)(H,33,35,36)
• InChIKey: RFXLXFPIHWIHJV-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide (CID 59513726) is 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide is CN1CCc2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)C(F)(F)F)c5)nn5ccccc45)n3)cc2C1.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide?

The InChIKey is RFXLXFPIHWIHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O/c1-38-14-11-18-8-9-22(16-20(18)17-38)35-28-33-12-10-23(36-28)25-24-7-2-3-13-39(24)37-26(25)19-5-4-6-21(15-19)34-27(40)29(30,31)32/h2-10,12-13,15-16H,11,14,17H2,1H3,(H,34,40)(H,33,35,36).

What are the key properties of 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide?

2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide has a molecular weight of 543.55 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[3-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 59513726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).