2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

C23H19Cl2F6N7O8S — CID 137481735

IUPAC2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12.Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
InChIInChI=1S/C16H14F5N5O5S.C7H5Cl2FN2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h3-6,11H,7H2,1-2H3,(H,24,25);1H2,(H2,11,12)(H,13,14)
InChIKeyVETCOIIDMVWHPY-UHFFFAOYSA-N
MW738.41 g/mol
LogP4.18
Rot. Bonds11

About 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide

2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 137481735) has the molecular formula C23H19Cl2F6N7O8S and a molecular weight of 738.41 g/mol. Its IUPAC name is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID137481735
Molecular FormulaC23H19Cl2F6N7O8S
Molecular Weight738.41 g/mol
Exact Mass737.03
IUPAC Name2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12.Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
InChIInChI=1S/C16H14F5N5O5S.C7H5Cl2FN2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h3-6,11H,7H2,1-2H3,(H,24,25);1H2,(H2,11,12)(H,13,14)
InChIKeyVETCOIIDMVWHPY-UHFFFAOYSA-N
XLogP4.18
TPSA202.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.41
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 137481735) is 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide is COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12.Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl.
What is the InChIKey of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VETCOIIDMVWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F5N5O5S.C7H5Cl2FN2O3/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18;8-3-5(11)4(9)7(12-6(3)10)15-1-2(13)14/h3-6,11H,7H2,1-2H3,(H,24,25);1H2,(H2,11,12)(H,13,14).
What are the key properties of 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide?
2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 738.41 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,5-dichloro-6-fluoro-2-pyridinyl)oxy]acetic acid;2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 137481735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).