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

C29H23F4N7O — CID 59511415

IUPAC2,2,2-trifluoro-N-[3-[3-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
SMILESCN1CCc2ccc(Nc3ncc(F)c(-c4c(-c5cccc(NC(=O)C(F)(F)F)c5)nn5ccccc45)n3)cc2C1
InChIInChI=1S/C29H23F4N7O/c1-39-12-10-17-8-9-21(14-19(17)16-39)36-28-34-15-22(30)26(37-28)24-23-7-2-3-11-40(23)38-25(24)18-5-4-6-20(13-18)35-27(41)29(31,32)33/h2-9,11,13-15H,10,12,16H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyAZKJVQYPTHCXEK-UHFFFAOYSA-N
MW561.54 g/mol
LogP5.83
Rot. Bonds5

About 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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-[5-fluoro-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 59511415) has the molecular formula C29H23F4N7O and a molecular weight of 561.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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 Name2,2,2-trifluoro-N-[3-[3-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
PubChem CID59511415
Molecular FormulaC29H23F4N7O
Molecular Weight561.54 g/mol
Exact Mass561.19
IUPAC Name2,2,2-trifluoro-N-[3-[3-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide
SMILESCN1CCc2ccc(Nc3ncc(F)c(-c4c(-c5cccc(NC(=O)C(F)(F)F)c5)nn5ccccc45)n3)cc2C1
InChIInChI=1S/C29H23F4N7O/c1-39-12-10-17-8-9-21(14-19(17)16-39)36-28-34-15-22(30)26(37-28)24-23-7-2-3-11-40(23)38-25(24)18-5-4-6-20(13-18)35-27(41)29(31,32)33/h2-9,11,13-15H,10,12,16H2,1H3,(H,35,41)(H,34,36,37)
InChIKeyAZKJVQYPTHCXEK-UHFFFAOYSA-N
XLogP5.83
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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-[5-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]acetamide (CID 59511415) is 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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(Nc3ncc(F)c(-c4c(-c5cccc(NC(=O)C(F)(F)F)c5)nn5ccccc45)n3)cc2C1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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 AZKJVQYPTHCXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N7O/c1-39-12-10-17-8-9-21(14-19(17)16-39)36-28-34-15-22(30)26(37-28)24-23-7-2-3-11-40(23)38-25(24)18-5-4-6-20(13-18)35-27(41)29(31,32)33/h2-9,11,13-15H,10,12,16H2,1H3,(H,35,41)(H,34,36,37).
What are the key properties of 2,2,2-trifluoro-N-[3-[3-[5-fluoro-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-[5-fluoro-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 561.54 g/mol, XLogP of 5.83, 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-[5-fluoro-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 59511415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).