(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H26F2N6O3S — CID 135143549

IUPAC(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cccn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C25H26F2N6O3S/c1-4-25(16-37(34,35)24(2,3)23(28)32-25)18-12-17(6-7-19(18)26)13-20(27)21-14-30-22(15-29-21)36-11-10-33-9-5-8-31-33/h4-9,12-15H,1,10-11,16H2,2-3H3,(H2,28,32)/b20-13-/t25-/m0/s1
InChIKeyBKCXENJPGVZLOR-JUKZXFSCSA-N
MW528.59 g/mol
LogP3.30
Rot. Bonds8

About (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135143549) has the molecular formula C25H26F2N6O3S and a molecular weight of 528.59 g/mol. Its IUPAC name is (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135143549
Molecular FormulaC25H26F2N6O3S
Molecular Weight528.59 g/mol
Exact Mass528.18
IUPAC Name(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cccn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C25H26F2N6O3S/c1-4-25(16-37(34,35)24(2,3)23(28)32-25)18-12-17(6-7-19(18)26)13-20(27)21-14-30-22(15-29-21)36-11-10-33-9-5-8-31-33/h4-9,12-15H,1,10-11,16H2,2-3H3,(H2,28,32)/b20-13-/t25-/m0/s1
InChIKeyBKCXENJPGVZLOR-JUKZXFSCSA-N
XLogP3.30
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135143549) is (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cccn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is BKCXENJPGVZLOR-JUKZXFSCSA-N. The full InChI is InChI=1S/C25H26F2N6O3S/c1-4-25(16-37(34,35)24(2,3)23(28)32-25)18-12-17(6-7-19(18)26)13-20(27)21-14-30-22(15-29-21)36-11-10-33-9-5-8-31-33/h4-9,12-15H,1,10-11,16H2,2-3H3,(H2,28,32)/b20-13-/t25-/m0/s1.
What are the key properties of (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 528.59 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135143549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).