3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

C23H21F4N5O5S — CID 171072064

About 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide

3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (PubChem CID 171072064) has the molecular formula C23H21F4N5O5S and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
• PubChem CID: 171072064
• Molecular Formula: C23H21F4N5O5S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.12
• IUPAC Name: 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
• SMILES: Cc1nc(F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@H](C)O)c1
• InChI: InChI=1S/C23H21F4N5O5S/c1-11-18(21(35)29-14-6-5-7-15(10-14)38(4,36)32-20(34)13(3)33)22(31-30-19(11)23(25,26)27)37-16-8-9-17(24)28-12(16)2/h5-10,13,33H,1-4H3,(H,29,35)/t13-,38+/m0/s1
• InChIKey: FUJJDKQKCITDHN-VZRGVZONSA-N
• XLogP: 4.06
• TPSA: 143.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?

The IUPAC name of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide (CID 171072064) is 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide.

What is the SMILES notation for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?

The canonical SMILES for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is Cc1nc(F)ccc1Oc1nnc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)[C@H](C)O)c1.

What is the InChIKey of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?

The InChIKey is FUJJDKQKCITDHN-VZRGVZONSA-N. The full InChI is InChI=1S/C23H21F4N5O5S/c1-11-18(21(35)29-14-6-5-7-15(10-14)38(4,36)32-20(34)13(3)33)22(31-30-19(11)23(25,26)27)37-16-8-9-17(24)28-12(16)2/h5-10,13,33H,1-4H3,(H,29,35)/t13-,38+/m0/s1.

What are the key properties of 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide?

3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-[(2S)-2-hydroxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide is sourced from PubChem (CID 171072064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).