7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one

C25H21F7N8O2 — CID 169118994

About 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one

7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one (PubChem CID 169118994) has the molecular formula C25H21F7N8O2 and a molecular weight of 598.48 g/mol. Its IUPAC name is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one
• PubChem CID: 169118994
• Molecular Formula: C25H21F7N8O2
• Molecular Weight: 598.48 g/mol
• Exact Mass: 598.17
• IUPAC Name: 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one
• SMILES: Nc1nc(-c2cc3ncn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)cnc1C(F)(F)F
• InChI: InChI=1S/C25H21F7N8O2/c26-15-5-14-16(6-13(15)17-7-34-20(21(33)38-17)25(30,31)32)35-10-40(23(14)42)9-11-2-1-3-12(4-11)37-18-8-36-39-22(41)19(18)24(27,28)29/h5-8,10-12H,1-4,9H2,(H2,33,38)(H2,37,39,41)/t11-,12+/m1/s1
• InChIKey: SZBJAKGWUOVPEL-NEPJUHHUSA-N
• XLogP: 4.37
• TPSA: 144.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one (CID 169118994) is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one.

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

The canonical SMILES for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one is Nc1nc(-c2cc3ncn(C[C@@H]4CCC[C@H](Nc5cn[nH]c(=O)c5C(F)(F)F)C4)c(=O)c3cc2F)cnc1C(F)(F)F.

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

The InChIKey is SZBJAKGWUOVPEL-NEPJUHHUSA-N. The full InChI is InChI=1S/C25H21F7N8O2/c26-15-5-14-16(6-13(15)17-7-34-20(21(33)38-17)25(30,31)32)35-10-40(23(14)42)9-11-2-1-3-12(4-11)37-18-8-36-39-22(41)19(18)24(27,28)29/h5-8,10-12H,1-4,9H2,(H2,33,38)(H2,37,39,41)/t11-,12+/m1/s1.

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

7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one has a molecular weight of 598.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]quinazolin-4-one is sourced from PubChem (CID 169118994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).