7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one

C24H20F5N5O2 — CID 176649769

About 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one

7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one (PubChem CID 176649769) has the molecular formula C24H20F5N5O2 and a molecular weight of 505.45 g/mol. Its IUPAC name is 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one
• PubChem CID: 176649769
• Molecular Formula: C24H20F5N5O2
• Molecular Weight: 505.45 g/mol
• Exact Mass: 505.15
• IUPAC Name: 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one
• SMILES: C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ccccn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H20F5N5O2/c1-13(32-20-11-31-33-22(35)21(20)24(27,28)29)8-15(25)12-34-7-5-14-9-17(19-4-2-3-6-30-19)18(26)10-16(14)23(34)36/h2-7,9-11,13,15H,8,12H2,1H3,(H2,32,33,35)/t13-,15-/m0/s1
• InChIKey: SIWFBZCFGLBIFX-ZFWWWQNUSA-N
• XLogP: 4.53
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.45
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one (CID 176649769) is 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one.

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

The canonical SMILES for 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one is C[C@@H](C[C@H](F)Cn1ccc2cc(-c3ccccn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is SIWFBZCFGLBIFX-ZFWWWQNUSA-N. The full InChI is InChI=1S/C24H20F5N5O2/c1-13(32-20-11-31-33-22(35)21(20)24(27,28)29)8-15(25)12-34-7-5-14-9-17(19-4-2-3-6-30-19)18(26)10-16(14)23(34)36/h2-7,9-11,13,15H,8,12H2,1H3,(H2,32,33,35)/t13-,15-/m0/s1.

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

7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one has a molecular weight of 505.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-pyridin-2-ylisoquinolin-1-one is sourced from PubChem (CID 176649769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).