5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

C27H23F3N4O3S — CID 171072284

About 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide

5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (PubChem CID 171072284) has the molecular formula C27H23F3N4O3S and a molecular weight of 540.57 g/mol. Its IUPAC name is 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 171072284
• Molecular Formula: C27H23F3N4O3S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.14
• IUPAC Name: 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide
• SMILES: [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ncc(-c3ccc(C(F)F)cc3)c2C)c1
• InChI: InChI=1S/C27H23F3N4O3S/c1-15-21(17-7-9-18(10-8-17)25(29)30)14-32-27(37-22-11-12-23(28)33-16(22)2)24(15)26(35)34-19-5-4-6-20(13-19)38(3,31)36/h4-14,25,31H,1-3H3,(H,34,35)/t38-/m1/s1
• InChIKey: UJTNBSRWOPYQTA-KXQOOQHDSA-N
• XLogP: 6.92
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide (CID 171072284) is 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1cccc(NC(=O)c2c(Oc3ccc(F)nc3C)ncc(-c3ccc(C(F)F)cc3)c2C)c1.

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

The InChIKey is UJTNBSRWOPYQTA-KXQOOQHDSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c1-15-21(17-7-9-18(10-8-17)25(29)30)14-32-27(37-22-11-12-23(28)33-16(22)2)24(15)26(35)34-19-5-4-6-20(13-19)38(3,31)36/h4-14,25,31H,1-3H3,(H,34,35)/t38-/m1/s1.

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

5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(difluoromethyl)phenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 171072284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).