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2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

C25H22F4N4O5S — CID 171072084

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)C2COC2)c1
InChIInChI=1S/C25H22F4N4O5S/c1-13-18(25(27,28)29)10-30-24(38-19-7-8-20(26)31-14(19)2)21(13)23(35)32-16-5-4-6-17(9-16)39(3,36)33-22(34)15-11-37-12-15/h4-10,15H,11-12H2,1-3H3,(H,32,35)/t39-/m1/s1
InChIKeyTZMZEEFALKHZSQ-LDLOPFEMSA-N
MW566.53 g/mol
LogP4.93
Rot. Bonds6

About 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide

2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171072084) has the molecular formula C25H22F4N4O5S and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171072084
Molecular FormulaC25H22F4N4O5S
Molecular Weight566.53 g/mol
Exact Mass566.12
IUPAC Name2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)C2COC2)c1
InChIInChI=1S/C25H22F4N4O5S/c1-13-18(25(27,28)29)10-30-24(38-19-7-8-20(26)31-14(19)2)21(13)23(35)32-16-5-4-6-17(9-16)39(3,36)33-22(34)15-11-37-12-15/h4-10,15H,11-12H2,1-3H3,(H,32,35)/t39-/m1/s1
InChIKeyTZMZEEFALKHZSQ-LDLOPFEMSA-N
XLogP4.93
TPSA119.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171072084) is 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1cccc([S@@](C)(=O)=NC(=O)C2COC2)c1.
What is the InChIKey of 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is TZMZEEFALKHZSQ-LDLOPFEMSA-N. The full InChI is InChI=1S/C25H22F4N4O5S/c1-13-18(25(27,28)29)10-30-24(38-19-7-8-20(26)31-14(19)2)21(13)23(35)32-16-5-4-6-17(9-16)39(3,36)33-22(34)15-11-37-12-15/h4-10,15H,11-12H2,1-3H3,(H,32,35)/t39-/m1/s1.
What are the key properties of 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide?
2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 566.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[S-methyl-N-(oxetane-3-carbonyl)sulfonimidoyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171072084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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