(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile

C18H9Cl2F2N3S — CID 40822740

IUPAC(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H9Cl2F2N3S/c19-12-2-1-3-13(20)18(12)11(9-23)15-5-7-17(25-24-15)26-16-6-4-10(21)8-14(16)22/h1-8,11H/t11-/m0/s1
InChIKeyULYGLIMYXDSDBA-NSHDSACASA-N
MW408.26 g/mol
LogP5.87
Rot. Bonds4

About (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile

(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile (PubChem CID 40822740) has the molecular formula C18H9Cl2F2N3S and a molecular weight of 408.26 g/mol. Its IUPAC name is (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
PubChem CID40822740
Molecular FormulaC18H9Cl2F2N3S
Molecular Weight408.26 g/mol
Exact Mass406.99
IUPAC Name(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile
SMILESN#C[C@@H](c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H9Cl2F2N3S/c19-12-2-1-3-13(20)18(12)11(9-23)15-5-7-17(25-24-15)26-16-6-4-10(21)8-14(16)22/h1-8,11H/t11-/m0/s1
InChIKeyULYGLIMYXDSDBA-NSHDSACASA-N
XLogP5.87
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The IUPAC name of (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile (CID 40822740) is (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The canonical SMILES for (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile is N#C[C@@H](c1ccc(Sc2ccc(F)cc2F)nn1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
The InChIKey is ULYGLIMYXDSDBA-NSHDSACASA-N. The full InChI is InChI=1S/C18H9Cl2F2N3S/c19-12-2-1-3-13(20)18(12)11(9-23)15-5-7-17(25-24-15)26-16-6-4-10(21)8-14(16)22/h1-8,11H/t11-/m0/s1.
What are the key properties of (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile?
(2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile has a molecular weight of 408.26 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,6-dichlorophenyl)-2-[6-(2,4-difluorophenyl)sulfanylpyridazin-3-yl]acetonitrile is sourced from PubChem (CID 40822740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).