6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile

C19H15ClF3N5O2S — CID 135125921

IUPAC6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C#N)cc3Cl)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H15ClF3N5O2S/c1-19(9-31(29,30)28(2)18(25)27-19)12-3-10(5-14(21)16(12)23)6-15(22)17-13(20)4-11(7-24)8-26-17/h3-6,8H,9H2,1-2H3,(H2,25,27)/b15-6-/t19-/m0/s1
InChIKeyXSTFBOBOPVTQOH-RQYCBZRCSA-N
MW469.88 g/mol
LogP3.16
Rot. Bonds3

About 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile

6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile (PubChem CID 135125921) has the molecular formula C19H15ClF3N5O2S and a molecular weight of 469.88 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
PubChem CID135125921
Molecular FormulaC19H15ClF3N5O2S
Molecular Weight469.88 g/mol
Exact Mass469.06
IUPAC Name6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C#N)cc3Cl)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H15ClF3N5O2S/c1-19(9-31(29,30)28(2)18(25)27-19)12-3-10(5-14(21)16(12)23)6-15(22)17-13(20)4-11(7-24)8-26-17/h3-6,8H,9H2,1-2H3,(H2,25,27)/b15-6-/t19-/m0/s1
InChIKeyXSTFBOBOPVTQOH-RQYCBZRCSA-N
XLogP3.16
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile (CID 135125921) is 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ncc(C#N)cc3Cl)cc(F)c2F)CS1(=O)=O.
What is the InChIKey of 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile?
The InChIKey is XSTFBOBOPVTQOH-RQYCBZRCSA-N. The full InChI is InChI=1S/C19H15ClF3N5O2S/c1-19(9-31(29,30)28(2)18(25)27-19)12-3-10(5-14(21)16(12)23)6-15(22)17-13(20)4-11(7-24)8-26-17/h3-6,8H,9H2,1-2H3,(H2,25,27)/b15-6-/t19-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile?
6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile has a molecular weight of 469.88 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]-5-chloropyridine-3-carbonitrile is sourced from PubChem (CID 135125921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).