7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one

C25H18F9N5O2 — CID 176649880

About 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one

7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (PubChem CID 176649880) has the molecular formula C25H18F9N5O2 and a molecular weight of 591.43 g/mol. Its IUPAC name is 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
• PubChem CID: 176649880
• Molecular Formula: C25H18F9N5O2
• Molecular Weight: 591.43 g/mol
• Exact Mass: 591.13
• IUPAC Name: 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one
• SMILES: C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(F)(F)F)cc3F)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C25H18F9N5O2/c1-11(37-19-9-36-38-22(40)20(19)25(32,33)34)4-14(26)10-39-3-2-12-5-16(17(27)7-15(12)23(39)41)21-18(28)6-13(8-35-21)24(29,30)31/h2-3,5-9,11,14H,4,10H2,1H3,(H2,37,38,40)/t11-,14+/m0/s1
• InChIKey: ZXHAGLQZBWOGFY-SMDDNHRTSA-N
• XLogP: 5.69
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.43
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?

The IUPAC name of 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one (CID 176649880) is 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one.

What is the SMILES notation for 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?

The canonical SMILES for 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is C[C@@H](C[C@@H](F)Cn1ccc2cc(-c3ncc(C(F)(F)F)cc3F)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?

The InChIKey is ZXHAGLQZBWOGFY-SMDDNHRTSA-N. The full InChI is InChI=1S/C25H18F9N5O2/c1-11(37-19-9-36-38-22(40)20(19)25(32,33)34)4-14(26)10-39-3-2-12-5-16(17(27)7-15(12)23(39)41)21-18(28)6-13(8-35-21)24(29,30)31/h2-3,5-9,11,14H,4,10H2,1H3,(H2,37,38,40)/t11-,14+/m0/s1.

What are the key properties of 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one?

7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one has a molecular weight of 591.43 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]isoquinolin-1-one is sourced from PubChem (CID 176649880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).