1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

C17H17F3NOSY- — CID 160713949

IUPAC1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(C)=C[C-]=C(c2c(F)cccc2OCSC)N1CC(F)F.[Y]
InChIInChI=1S/C17H17F3NOS.Y/c1-11-7-8-14(21(12(11)2)9-16(19)20)17-13(18)5-4-6-15(17)22-10-23-3;/h4-7,16H,2,9-10H2,1,3H3;/q-1;
InChIKeySKORTXVPILPXGS-UHFFFAOYSA-N
MW429.30 g/mol
LogP4.71
Rot. Bonds6

About 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium

1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (PubChem CID 160713949) has the molecular formula C17H17F3NOSY- and a molecular weight of 429.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
PubChem CID160713949
Molecular FormulaC17H17F3NOSY-
Molecular Weight429.30 g/mol
Exact Mass429.00
IUPAC Name1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
SMILESC=C1C(C)=C[C-]=C(c2c(F)cccc2OCSC)N1CC(F)F.[Y]
InChIInChI=1S/C17H17F3NOS.Y/c1-11-7-8-14(21(12(11)2)9-16(19)20)17-13(18)5-4-6-15(17)22-10-23-3;/h4-7,16H,2,9-10H2,1,3H3;/q-1;
InChIKeySKORTXVPILPXGS-UHFFFAOYSA-N
XLogP4.71
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-ynoxyphenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 158178614
1-(2,2-difluoroethyl)-2-(2-fluorophenyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159111274
5-bromo-1-(2,2-difluoroethyl)-2-(2-fluoro-6-prop-2-enoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159978978
2-(4-chloro-2-fluorophenyl)-1-(2,2-difluoroethyl)-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159756936
2-(2,6-difluorophenyl)-1,5-dimethyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161041574
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-1-ethyl-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium
CID 159431424
5-chloro-1-(2,2-difluoroethyl)-2-(4-ethoxyphenyl)-6-methylidene-3H-pyridin-3-ide;yttrium
CID 162149494
3-chloro-1-(2,2-difluoroethyl)-6-[2-fluoro-4-(methylsulfanylmethoxy)phenyl]-2-methylidenepyridine
CID 159934092
6-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-3-iodo-1-methylpyridin-2-one
CID 149174112
5-chloro-1-(2,2-difluoroethyl)-2-[2-fluoro-4-(2-methoxyethoxy)phenyl]-6-methylidene-3H-pyridin-3-ide;yttrium
CID 161316716
1-ethyl-6-(2-fluoro-6-methoxyphenyl)-3-methyl-2-methylidenepyridine
CID 161445817
1-(2,2-difluoroethyl)-6-[2,6-difluoro-4-(methylsulfanylmethoxy)phenyl]-3-methyl-4,5-dihydro-3H-pyridin-5-id-2-one;yttrium
CID 153451397

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The IUPAC name of 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium (CID 160713949) is 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is C=C1C(C)=C[C-]=C(c2c(F)cccc2OCSC)N1CC(F)F.[Y].
What is the InChIKey of 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
The InChIKey is SKORTXVPILPXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3NOS.Y/c1-11-7-8-14(21(12(11)2)9-16(19)20)17-13(18)5-4-6-15(17)22-10-23-3;/h4-7,16H,2,9-10H2,1,3H3;/q-1;.
What are the key properties of 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium?
1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium has a molecular weight of 429.30 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-[2-fluoro-6-(methylsulfanylmethoxy)phenyl]-5-methyl-6-methylidene-3H-pyridin-3-ide;yttrium is sourced from PubChem (CID 160713949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).