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

C23H22F3N7O3 — CID 167022731

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

2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide (PubChem CID 167022731) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide
• PubChem CID: 167022731
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide
• SMILES: C[C@@H](Nc1nn(C)c(=O)c2c1C=C(c1ccn(CC(N)=O)c(=O)c1)NN2)c1cccc(C(F)F)c1F
• InChI: InChI=1S/C23H22F3N7O3/c1-11(13-4-3-5-14(19(13)24)21(25)26)28-22-15-9-16(29-30-20(15)23(36)32(2)31-22)12-6-7-33(10-17(27)34)18(35)8-12/h3-9,11,21,29-30H,10H2,1-2H3,(H2,27,34)(H,28,31)/t11-/m1/s1
• InChIKey: JGFBRHGMDGJAGJ-LLVKDONJSA-N
• XLogP: 2.11
• TPSA: 136.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide (CID 167022731) is 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide.

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

The canonical SMILES for 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide is C[C@@H](Nc1nn(C)c(=O)c2c1C=C(c1ccn(CC(N)=O)c(=O)c1)NN2)c1cccc(C(F)F)c1F.

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

The InChIKey is JGFBRHGMDGJAGJ-LLVKDONJSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-11(13-4-3-5-14(19(13)24)21(25)26)28-22-15-9-16(29-30-20(15)23(36)32(2)31-22)12-6-7-33(10-17(27)34)18(35)8-12/h3-9,11,21,29-30H,10H2,1-2H3,(H2,27,34)(H,28,31)/t11-/m1/s1.

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

2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide has a molecular weight of 501.47 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methyl-8-oxo-1,2-dihydropyridazino[3,4-d]pyridazin-3-yl]-2-oxo-1-pyridinyl]acetamide is sourced from PubChem (CID 167022731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).