6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C24H20F7N7O2 — CID 169118423

About 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 169118423) has the molecular formula C24H20F7N7O2 and a molecular weight of 571.46 g/mol. Its IUPAC name is 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 169118423
• Molecular Formula: C24H20F7N7O2
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.16
• IUPAC Name: 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3nc(N)ncc3C(F)F)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H20F7N7O2/c1-10(35-14-9-34-37-21(39)16(14)24(29,30)31)3-2-5-38-6-4-11-7-12(17(25)18(26)15(11)22(38)40)19-13(20(27)28)8-33-23(32)36-19/h4,6-10,20H,2-3,5H2,1H3,(H2,32,33,36)(H2,35,37,39)/t10-/m0/s1
• InChIKey: DUISJZOOQRYTSM-JTQLQIEISA-N
• XLogP: 4.64
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 169118423) is 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3nc(N)ncc3C(F)F)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is DUISJZOOQRYTSM-JTQLQIEISA-N. The full InChI is InChI=1S/C24H20F7N7O2/c1-10(35-14-9-34-37-21(39)16(14)24(29,30)31)3-2-5-38-6-4-11-7-12(17(25)18(26)15(11)22(38)40)19-13(20(27)28)8-33-23(32)36-19/h4,6-10,20H,2-3,5H2,1H3,(H2,32,33,36)(H2,35,37,39)/t10-/m0/s1.

What are the key properties of 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 571.46 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-(difluoromethyl)pyrimidin-4-yl]-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 169118423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).