6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C21H21F2N5O2S — CID 135125902

IUPAC6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H21F2N5O2S/c1-20(2)21(3,27-19(25)28(4)31(20,29)30)15-9-13(5-7-16(15)22)10-17(23)18-8-6-14(11-24)12-26-18/h5-10,12H,1-4H3,(H2,25,27)/b17-10-/t21-/m1/s1
InChIKeyQEYADQLWMCYXIK-SYEXPRJDSA-N
MW445.50 g/mol
LogP3.14
Rot. Bonds3

About 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135125902) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135125902
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C(C)(C)S1(=O)=O
InChIInChI=1S/C21H21F2N5O2S/c1-20(2)21(3,27-19(25)28(4)31(20,29)30)15-9-13(5-7-16(15)22)10-17(23)18-8-6-14(11-24)12-26-18/h5-10,12H,1-4H3,(H2,25,27)/b17-10-/t21-/m1/s1
InChIKeyQEYADQLWMCYXIK-SYEXPRJDSA-N
XLogP3.14
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135125902) is 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)ccc2F)C(C)(C)S1(=O)=O.
What is the InChIKey of 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is QEYADQLWMCYXIK-SYEXPRJDSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-20(2)21(3,27-19(25)28(4)31(20,29)30)15-9-13(5-7-16(15)22)10-17(23)18-8-6-14(11-24)12-26-18/h5-10,12H,1-4H3,(H2,25,27)/b17-10-/t21-/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(5R)-3-amino-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 445.50 g/mol, XLogP of 3.14, 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-2,5,6,6-tetramethyl-1,1-dioxo-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135125902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).