2,2-difluoro-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]propanamide

C30H26F3N7O — CID 143251269

About 2,2-difluoro-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]propanamide

2,2-difluoro-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]propanamide (PubChem CID 143251269) has the molecular formula C30H26F3N7O and a molecular weight of 557.58 g/mol. Its IUPAC name is 2,2-difluoro-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]propanamide.

Molecular Properties

• Compound Name: 2,2-difluoro-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]propanamide
• PubChem CID: 143251269
• Molecular Formula: C30H26F3N7O
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.22
• IUPAC Name: 2,2-difluoro-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]propanamide
• SMILES: CN1CCc2ccc(Nc3ncc(F)c(-c4c(-c5cccc(NC(=O)C(C)(F)F)c5)nn5ccccc45)n3)cc2C1
• InChI: InChI=1S/C30H26F3N7O/c1-30(32,33)28(41)35-21-7-5-6-19(14-21)26-25(24-8-3-4-12-40(24)38-26)27-23(31)16-34-29(37-27)36-22-10-9-18-11-13-39(2)17-20(18)15-22/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,35,41)(H,34,36,37)
• InChIKey: SROPOHNYFKKZEG-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-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]propanamide?

The IUPAC name of 2,2-difluoro-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]propanamide (CID 143251269) is 2,2-difluoro-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]propanamide.

What is the SMILES notation for 2,2-difluoro-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]propanamide?

The canonical SMILES for 2,2-difluoro-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]propanamide is CN1CCc2ccc(Nc3ncc(F)c(-c4c(-c5cccc(NC(=O)C(C)(F)F)c5)nn5ccccc45)n3)cc2C1.

What is the InChIKey of 2,2-difluoro-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]propanamide?

The InChIKey is SROPOHNYFKKZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O/c1-30(32,33)28(41)35-21-7-5-6-19(14-21)26-25(24-8-3-4-12-40(24)38-26)27-23(31)16-34-29(37-27)36-22-10-9-18-11-13-39(2)17-20(18)15-22/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,35,41)(H,34,36,37).

What are the key properties of 2,2-difluoro-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]propanamide?

2,2-difluoro-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]propanamide has a molecular weight of 557.58 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-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]propanamide is sourced from PubChem (CID 143251269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).