7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one

C24H21F6N7O2 — CID 170385507

About 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one

7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one (PubChem CID 170385507) has the molecular formula C24H21F6N7O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one.

Molecular Properties

• Compound Name: 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one
• PubChem CID: 170385507
• Molecular Formula: C24H21F6N7O2
• Molecular Weight: 553.47 g/mol
• Exact Mass: 553.17
• IUPAC Name: 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)cnc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F
• InChI: InChI=1S/C24H21F6N7O2/c1-13(35-17-12-34-36(2)21(38)18(17)24(28,29)30)4-3-6-37-7-5-14-8-15(9-31-19(14)22(37)39)20-32-10-16(11-33-20)23(25,26)27/h5,7-13,35H,3-4,6H2,1-2H3/t13-/m0/s1
• InChIKey: QTRVAQPIJAIWAI-ZDUSSCGKSA-N
• XLogP: 4.27
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.47
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one?

The IUPAC name of 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one (CID 170385507) is 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one.

What is the SMILES notation for 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one?

The canonical SMILES for 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one is C[C@@H](CCCn1ccc2cc(-c3ncc(C(F)(F)F)cn3)cnc2c1=O)Nc1cnn(C)c(=O)c1C(F)(F)F.

What is the InChIKey of 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one?

The InChIKey is QTRVAQPIJAIWAI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H21F6N7O2/c1-13(35-17-12-34-36(2)21(38)18(17)24(28,29)30)4-3-6-37-7-5-14-8-15(9-31-19(14)22(37)39)20-32-10-16(11-33-20)23(25,26)27/h5,7-13,35H,3-4,6H2,1-2H3/t13-/m0/s1.

What are the key properties of 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one?

7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one has a molecular weight of 553.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4S)-4-[[1-methyl-6-oxo-5-(trifluoromethyl)pyridazin-4-yl]amino]pentyl]-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1,7-naphthyridin-8-one is sourced from PubChem (CID 170385507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).