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]pyridine-3-carbonitrile

C19H16F3N5O2S — CID 135126403

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]pyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H16F3N5O2S/c1-19(10-30(28,29)27(2)18(24)26-19)13-5-12(7-15(21)17(13)22)6-14(20)16-4-3-11(8-23)9-25-16/h3-7,9H,10H2,1-2H3,(H2,24,26)/b14-6-/t19-/m0/s1
InChIKeyHDKKEPJHRYPLPT-COXIKBTRSA-N
MW435.43 g/mol
LogP2.50
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]pyridine-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]pyridine-3-carbonitrile (PubChem CID 135126403) has the molecular formula C19H16F3N5O2S and a molecular weight of 435.43 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]pyridine-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]pyridine-3-carbonitrile
PubChem CID135126403
Molecular FormulaC19H16F3N5O2S
Molecular Weight435.43 g/mol
Exact Mass435.10
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]pyridine-3-carbonitrile
SMILESCN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)cc(F)c2F)CS1(=O)=O
InChIInChI=1S/C19H16F3N5O2S/c1-19(10-30(28,29)27(2)18(24)26-19)13-5-12(7-15(21)17(13)22)6-14(20)16-4-3-11(8-23)9-25-16/h3-7,9H,10H2,1-2H3,(H2,24,26)/b14-6-/t19-/m0/s1
InChIKeyHDKKEPJHRYPLPT-COXIKBTRSA-N
XLogP2.50
TPSA112.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.50
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]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-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-1-fluoroethenyl]pyridine-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]pyridine-3-carbonitrile (CID 135126403) 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]pyridine-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]pyridine-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]pyridine-3-carbonitrile is CN1C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)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]pyridine-3-carbonitrile?
The InChIKey is HDKKEPJHRYPLPT-COXIKBTRSA-N. The full InChI is InChI=1S/C19H16F3N5O2S/c1-19(10-30(28,29)27(2)18(24)26-19)13-5-12(7-15(21)17(13)22)6-14(20)16-4-3-11(8-23)9-25-16/h3-7,9H,10H2,1-2H3,(H2,24,26)/b14-6-/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]pyridine-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]pyridine-3-carbonitrile has a molecular weight of 435.43 g/mol, XLogP of 2.50, 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]pyridine-3-carbonitrile is sourced from PubChem (CID 135126403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).