6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C20H19F2N5O2S — CID 135126315

IUPAC6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-13(10-26-17(14)22)7-15(21)16-5-4-12(8-23)9-25-16/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b15-7-/t20-/m0/s1
InChIKeyATPOVJHUZIGURY-BRAWNXGXSA-N
MW431.47 g/mol
LogP2.73
Rot. Bonds3

About 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135126315) has the molecular formula C20H19F2N5O2S and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135126315
Molecular FormulaC20H19F2N5O2S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)CS1(=O)=O
InChIInChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-13(10-26-17(14)22)7-15(21)16-5-4-12(8-23)9-25-16/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b15-7-/t20-/m0/s1
InChIKeyATPOVJHUZIGURY-BRAWNXGXSA-N
XLogP2.73
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135126315) is 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile is CC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3ccc(C#N)cn3)cnc2F)CS1(=O)=O.
What is the InChIKey of 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is ATPOVJHUZIGURY-BRAWNXGXSA-N. The full InChI is InChI=1S/C20H19F2N5O2S/c1-19(2)18(24)27-20(3,11-30(19,28)29)14-6-13(10-26-17(14)22)7-15(21)16-5-4-12(8-23)9-25-16/h4-7,9-10H,11H2,1-3H3,(H2,24,27)/b15-7-/t20-/m0/s1.
What are the key properties of 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 431.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[5-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-6-fluoro-3-pyridinyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135126315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).