6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

C23H20ClF2N5O2 — CID 70271213

About 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one

6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (PubChem CID 70271213) has the molecular formula C23H20ClF2N5O2 and a molecular weight of 471.90 g/mol. Its IUPAC name is 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• PubChem CID: 70271213
• Molecular Formula: C23H20ClF2N5O2
• Molecular Weight: 471.90 g/mol
• Exact Mass: 471.13
• IUPAC Name: 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one
• SMILES: COc1cc(Nc2cc(Cl)nn([C@@H](C)c3cc(F)cc(F)c3)c2=O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C23H20ClF2N5O2/c1-13-11-30(12-27-13)20-5-4-18(9-21(20)33-3)28-19-10-22(24)29-31(23(19)32)14(2)15-6-16(25)8-17(26)7-15/h4-12,14,28H,1-3H3/t14-/m0/s1
• InChIKey: HJMSJPPSPCCKJQ-AWEZNQCLSA-N
• XLogP: 5.03
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.90
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The IUPAC name of 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one (CID 70271213) is 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one.

What is the SMILES notation for 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The canonical SMILES for 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is COc1cc(Nc2cc(Cl)nn([C@@H](C)c3cc(F)cc(F)c3)c2=O)ccc1-n1cnc(C)c1.

What is the InChIKey of 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

The InChIKey is HJMSJPPSPCCKJQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20ClF2N5O2/c1-13-11-30(12-27-13)20-5-4-18(9-21(20)33-3)28-19-10-22(24)29-31(23(19)32)14(2)15-6-16(25)8-17(26)7-15/h4-12,14,28H,1-3H3/t14-/m0/s1.

What are the key properties of 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one?

6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one has a molecular weight of 471.90 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[(1S)-1-(3,5-difluorophenyl)ethyl]-4-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridazin-3-one is sourced from PubChem (CID 70271213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).