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

C24H19F6N5O2 — CID 169118472

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

7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 169118472) has the molecular formula C24H19F6N5O2 and a molecular weight of 523.44 g/mol. Its IUPAC name is 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 169118472
• Molecular Formula: C24H19F6N5O2
• Molecular Weight: 523.44 g/mol
• Exact Mass: 523.14
• IUPAC Name: 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3ccc(F)cn3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H19F6N5O2/c1-12(33-17-11-32-34-22(36)19(17)24(28,29)30)3-2-7-35-8-6-13-9-15(16-5-4-14(25)10-31-16)20(26)21(27)18(13)23(35)37/h4-6,8-12H,2-3,7H2,1H3,(H2,33,34,36)/t12-/m0/s1
• InChIKey: KXAPIFJBQASKEF-LBPRGKRZSA-N
• XLogP: 4.86
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 169118472) is 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

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

The canonical SMILES for 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3ccc(F)cn3)c(F)c(F)c2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is KXAPIFJBQASKEF-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H19F6N5O2/c1-12(33-17-11-32-34-22(36)19(17)24(28,29)30)3-2-7-35-8-6-13-9-15(16-5-4-14(25)10-31-16)20(26)21(27)18(13)23(35)37/h4-6,8-12H,2-3,7H2,1H3,(H2,33,34,36)/t12-/m0/s1.

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

7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 523.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,8-difluoro-6-(5-fluoro-2-pyridinyl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 169118472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).