6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

C23H16F8N6O3 — CID 176687715

About 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one

6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (PubChem CID 176687715) has the molecular formula C23H16F8N6O3 and a molecular weight of 576.40 g/mol. Its IUPAC name is 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
• PubChem CID: 176687715
• Molecular Formula: C23H16F8N6O3
• Molecular Weight: 576.40 g/mol
• Exact Mass: 576.12
• IUPAC Name: 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one
• SMILES: C[C@H](C[C@@H](F)Cn1cnc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H16F8N6O3/c1-10(40-17-7-35-36-20(38)18(17)23(29,30)31)2-12(24)8-37-9-34-16-4-13(15(25)3-14(16)21(37)39)19-32-5-11(6-33-19)22(26,27)28/h3-7,9-10,12H,2,8H2,1H3,(H,36,38)/t10-,12-/m1/s1
• InChIKey: RGWPBIVKSHJQRY-ZYHUDNBSSA-N
• XLogP: 4.31
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.40
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one (CID 176687715) is 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one.

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

The canonical SMILES for 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is C[C@H](C[C@@H](F)Cn1cnc2cc(-c3ncc(C(F)(F)F)cn3)c(F)cc2c1=O)Oc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is RGWPBIVKSHJQRY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C23H16F8N6O3/c1-10(40-17-7-35-36-20(38)18(17)23(29,30)31)2-12(24)8-37-9-34-16-4-13(15(25)3-14(16)21(37)39)19-32-5-11(6-33-19)22(26,27)28/h3-7,9-10,12H,2,8H2,1H3,(H,36,38)/t10-,12-/m1/s1.

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

6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one has a molecular weight of 576.40 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[(2R,4R)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]-7-[5-(trifluoromethyl)pyrimidin-2-yl]quinazolin-4-one is sourced from PubChem (CID 176687715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).