N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

C22H19F4N3O3 — CID 167473534

About N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide

N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (PubChem CID 167473534) has the molecular formula C22H19F4N3O3 and a molecular weight of 449.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
• PubChem CID: 167473534
• Molecular Formula: C22H19F4N3O3
• Molecular Weight: 449.40 g/mol
• Exact Mass: 449.14
• IUPAC Name: N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide
• SMILES: COCC(F)(F)c1cccc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)c1F
• InChI: InChI=1S/C22H19F4N3O3/c1-13(14-6-5-7-15(20(14)24)22(25,26)12-32-2)27-21(31)17-10-11-19(30)29(28-17)18-9-4-3-8-16(18)23/h3-11,13H,12H2,1-2H3,(H,27,31)/t13-/m1/s1
• InChIKey: MLKPGEGFXNQSKR-CYBMUJFWSA-N
• XLogP: 3.74
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.40
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide (CID 167473534) is N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is COCC(F)(F)c1cccc([C@@H](C)NC(=O)c2ccc(=O)n(-c3ccccc3F)n2)c1F.

What is the InChIKey of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?

The InChIKey is MLKPGEGFXNQSKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19F4N3O3/c1-13(14-6-5-7-15(20(14)24)22(25,26)12-32-2)27-21(31)17-10-11-19(30)29(28-17)18-9-4-3-8-16(18)23/h3-11,13H,12H2,1-2H3,(H,27,31)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide?

N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide has a molecular weight of 449.40 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-1-(2-fluorophenyl)-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 167473534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).