2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C17H13F3N2O4S — CID 1005211

IUPAC2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1OC
InChIInChI=1S/C17H13F3N2O4S/c1-25-13-4-3-9(5-14(13)26-2)12-6-11(17(18,19)20)10(7-21)16(22-12)27-8-15(23)24/h3-6H,8H2,1-2H3,(H,23,24)
InChIKeyXIDGMHKEUAJYRQ-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.83
Rot. Bonds6

About 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 1005211) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID1005211
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1OC
InChIInChI=1S/C17H13F3N2O4S/c1-25-13-4-3-9(5-14(13)26-2)12-6-11(17(18,19)20)10(7-21)16(22-12)27-8-15(23)24/h3-6H,8H2,1-2H3,(H,23,24)
InChIKeyXIDGMHKEUAJYRQ-UHFFFAOYSA-N
XLogP3.83
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 1005211) is 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1OC.
What is the InChIKey of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is XIDGMHKEUAJYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-25-13-4-3-9(5-14(13)26-2)12-6-11(17(18,19)20)10(7-21)16(22-12)27-8-15(23)24/h3-6H,8H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 398.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-6-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 1005211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).