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

C26H21F8N5O3 — CID 170337039

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

2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one (PubChem CID 170337039) has the molecular formula C26H21F8N5O3 and a molecular weight of 603.47 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one
• PubChem CID: 170337039
• Molecular Formula: C26H21F8N5O3
• Molecular Weight: 603.47 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one
• SMILES: O=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(F)F)cn4)c(F)cc3c2=O)COC(F)F)c1C(F)(F)F
• InChI: InChI=1S/C26H21F8N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-35-19)22(28)29)5-7-39(24(16)41)6-1-2-15(12-42-25(30)31)37-20-11-36-38-23(40)21(20)26(32,33)34/h3-5,7-11,15,22,25H,1-2,6,12H2,(H2,37,38,40)
• InChIKey: SXCXIPKLGLRQKL-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.47
LogP ≤ 5	5.74
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]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?

The IUPAC name of 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one (CID 170337039) is 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one.

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

The canonical SMILES for 2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one is O=c1[nH]ncc(NC(CCCn2ccc3cc(-c4ccc(C(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]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one?

The InChIKey is SXCXIPKLGLRQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F8N5O3/c27-18-9-16-13(8-17(18)19-4-3-14(10-35-19)22(28)29)5-7-39(24(16)41)6-1-2-15(12-42-25(30)31)37-20-11-36-38-23(40)21(20)26(32,33)34/h3-5,7-11,15,22,25H,1-2,6,12H2,(H2,37,38,40).

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

2-[5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one has a molecular weight of 603.47 g/mol, XLogP of 5.74, 11 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]-6-[5-(difluoromethyl)-2-pyridinyl]-7-fluoroisoquinolin-1-one is sourced from PubChem (CID 170337039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).