1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide

C26H21F3N4O3S2 — CID 146528311

About 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146528311) has the molecular formula C26H21F3N4O3S2 and a molecular weight of 558.61 g/mol. Its IUPAC name is 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146528311
• Molecular Formula: C26H21F3N4O3S2
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.10
• IUPAC Name: 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: CSc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)(=O)Cc3ccc(C4CC4)cc3)c(F)c2F)n1
• InChI: InChI=1S/C26H21F3N4O3S2/c1-37-26-31-12-10-20(32-26)18-3-2-11-30-25(18)36-21-13-19(27)24(23(29)22(21)28)33-38(34,35)14-15-4-6-16(7-5-15)17-8-9-17/h2-7,10-13,17,33H,8-9,14H2,1H3
• InChIKey: FEMQZHUBLRQNAV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528311) is 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide is CSc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)(=O)Cc3ccc(C4CC4)cc3)c(F)c2F)n1.

What is the InChIKey of 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is FEMQZHUBLRQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O3S2/c1-37-26-31-12-10-20(32-26)18-3-2-11-30-25(18)36-21-13-19(27)24(23(29)22(21)28)33-38(34,35)14-15-4-6-16(7-5-15)17-8-9-17/h2-7,10-13,17,33H,8-9,14H2,1H3.

What are the key properties of 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 558.61 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclopropylphenyl)-N-[2,3,6-trifluoro-4-[[3-(2-methylsulfanylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146528311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).