methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate

C22H20F2N2O2S — CID 58657361

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESC=S(C)c1ccnc(NCc2ccc(-c3cccc(F)c3C(=O)OC)cc2F)c1
InChIInChI=1S/C22H20F2N2O2S/c1-28-22(27)21-17(5-4-6-18(21)23)14-7-8-15(19(24)11-14)13-26-20-12-16(29(2)3)9-10-25-20/h4-12H,2,13H2,1,3H3,(H,25,26)
InChIKeyHQYMMZRGCUQWOL-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.12
Rot. Bonds6

About methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate (PubChem CID 58657361) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
PubChem CID58657361
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate
SMILESC=S(C)c1ccnc(NCc2ccc(-c3cccc(F)c3C(=O)OC)cc2F)c1
InChIInChI=1S/C22H20F2N2O2S/c1-28-22(27)21-17(5-4-6-18(21)23)14-7-8-15(19(24)11-14)13-26-20-12-16(29(2)3)9-10-25-20/h4-12H,2,13H2,1,3H3,(H,25,26)
InChIKeyHQYMMZRGCUQWOL-UHFFFAOYSA-N
XLogP5.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate (CID 58657361) is methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate is C=S(C)c1ccnc(NCc2ccc(-c3cccc(F)c3C(=O)OC)cc2F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate?
The InChIKey is HQYMMZRGCUQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c1-28-22(27)21-17(5-4-6-18(21)23)14-7-8-15(19(24)11-14)13-26-20-12-16(29(2)3)9-10-25-20/h4-12H,2,13H2,1,3H3,(H,25,26).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[4-[methyl(methylidene)-λ4-sulfanyl]-2-pyridinyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 58657361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).