N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide

C20H15F5N4O3S — CID 171072186

IUPACN-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1ccc(F)c([S@@](N)=O)c1
InChIInChI=1S/C20H15F5N4O3S/c1-9-12(20(23,24)25)8-27-19(32-14-5-6-16(22)28-10(14)2)17(9)18(30)29-11-3-4-13(21)15(7-11)33(26)31/h3-8H,26H2,1-2H3,(H,29,30)/t33-/m0/s1
InChIKeyGGDPXTSXNZBWEZ-XIFFEERXSA-N
MW486.42 g/mol
LogP4.42
Rot. Bonds5

About N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 171072186) has the molecular formula C20H15F5N4O3S and a molecular weight of 486.42 g/mol. Its IUPAC name is N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID171072186
Molecular FormulaC20H15F5N4O3S
Molecular Weight486.42 g/mol
Exact Mass486.08
IUPAC NameN-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1ccc(F)c([S@@](N)=O)c1
InChIInChI=1S/C20H15F5N4O3S/c1-9-12(20(23,24)25)8-27-19(32-14-5-6-16(22)28-10(14)2)17(9)18(30)29-11-3-4-13(21)15(7-11)33(26)31/h3-8H,26H2,1-2H3,(H,29,30)/t33-/m0/s1
InChIKeyGGDPXTSXNZBWEZ-XIFFEERXSA-N
XLogP4.42
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide (CID 171072186) is N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(F)ccc1Oc1ncc(C(F)(F)F)c(C)c1C(=O)Nc1ccc(F)c([S@@](N)=O)c1.
What is the InChIKey of N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is GGDPXTSXNZBWEZ-XIFFEERXSA-N. The full InChI is InChI=1S/C20H15F5N4O3S/c1-9-12(20(23,24)25)8-27-19(32-14-5-6-16(22)28-10(14)2)17(9)18(30)29-11-3-4-13(21)15(7-11)33(26)31/h3-8H,26H2,1-2H3,(H,29,30)/t33-/m0/s1.
What are the key properties of N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 486.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(S)-aminosulfinyl]-4-fluorophenyl]-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 171072186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).