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

C23H18F7N7O2 — CID 176649727

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

7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (PubChem CID 176649727) has the molecular formula C23H18F7N7O2 and a molecular weight of 557.43 g/mol. Its IUPAC name is 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
• PubChem CID: 176649727
• Molecular Formula: C23H18F7N7O2
• Molecular Weight: 557.43 g/mol
• Exact Mass: 557.14
• IUPAC Name: 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one
• SMILES: C[C@@H](C[C@@H](F)Cn1cnc2cc(-c3ncc(C(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C23H18F7N7O2/c1-10(35-17-7-34-36-21(38)18(17)23(28,29)30)2-12(24)8-37-9-33-16-4-13(15(25)3-14(16)22(37)39)20-31-5-11(6-32-20)19(26)27/h3-7,9-10,12,19H,2,8H2,1H3,(H2,35,36,38)/t10-,12+/m0/s1
• InChIKey: MOGJZMGZNWCLFS-CMPLNLGQSA-N
• XLogP: 4.26
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.43
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one (CID 176649727) is 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one.

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

The canonical SMILES for 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is C[C@@H](C[C@@H](F)Cn1cnc2cc(-c3ncc(C(F)F)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

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

The InChIKey is MOGJZMGZNWCLFS-CMPLNLGQSA-N. The full InChI is InChI=1S/C23H18F7N7O2/c1-10(35-17-7-34-36-21(38)18(17)23(28,29)30)2-12(24)8-37-9-33-16-4-13(15(25)3-14(16)22(37)39)20-31-5-11(6-32-20)19(26)27/h3-7,9-10,12,19H,2,8H2,1H3,(H2,35,36,38)/t10-,12+/m0/s1.

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

7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one has a molecular weight of 557.43 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]quinazolin-4-one is sourced from PubChem (CID 176649727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).