5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one

C21H19F3N6O2 — CID 163257947

About 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one (PubChem CID 163257947) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one.

Molecular Properties

• Compound Name: 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
• PubChem CID: 163257947
• Molecular Formula: C21H19F3N6O2
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.15
• IUPAC Name: 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2c1C=C(c1cc[nH]c(=O)c1)NN2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C21H19F3N6O2/c1-10(12-4-3-5-13(17(12)22)19(23)24)26-20-14-9-15(11-6-7-25-16(31)8-11)27-28-18(14)21(32)30(2)29-20/h3-10,19,27-28H,1-2H3,(H,25,31)(H,26,29)/t10-/m1/s1
• InChIKey: JCSOJYIPSBSOPT-SNVBAGLBSA-N
• XLogP: 3.15
• TPSA: 103.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?

The IUPAC name of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one (CID 163257947) is 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one.

What is the SMILES notation for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?

The canonical SMILES for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one is C[C@@H](Nc1nn(C)c(=O)c2c1C=C(c1cc[nH]c(=O)c1)NN2)c1cccc(C(F)F)c1F.

What is the InChIKey of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?

The InChIKey is JCSOJYIPSBSOPT-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-10(12-4-3-5-13(17(12)22)19(23)24)26-20-14-9-15(11-6-7-25-16(31)8-11)27-28-18(14)21(32)30(2)29-20/h3-10,19,27-28H,1-2H3,(H,25,31)(H,26,29)/t10-/m1/s1.

What are the key properties of 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one?

5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one has a molecular weight of 444.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-3-(2-oxo-1H-pyridin-4-yl)-1,2-dihydropyridazino[3,4-d]pyridazin-8-one is sourced from PubChem (CID 163257947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).