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

C26H20F9N5O3 — CID 170337160

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

2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 170337160) has the molecular formula C26H20F9N5O3 and a molecular weight of 621.46 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
• PubChem CID: 170337160
• Molecular Formula: C26H20F9N5O3
• Molecular Weight: 621.46 g/mol
• Exact Mass: 621.14
• IUPAC Name: 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
• SMILES: O=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
• InChI: InChI=1S/C26H20F9N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-36-19)25(30,31)32)5-7-40(23(16)42)6-1-2-15(12-43-24(28)29)38-20-11-37-39-22(41)21(20)26(33,34)35/h3-5,7-11,15,24H,1-2,6,12H2,(H2,38,39,41)
• InChIKey: ICEKPUBIIGPFAQ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (CID 170337160) is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

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

The canonical SMILES for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is O=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F.

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

The InChIKey is ICEKPUBIIGPFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F9N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-36-19)25(30,31)32)5-7-40(23(16)42)6-1-2-15(12-43-24(28)29)38-20-11-37-39-22(41)21(20)26(33,34)35/h3-5,7-11,15,24H,1-2,6,12H2,(H2,38,39,41).

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

2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 621.46 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoro-6-[5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 170337160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).