(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H25BrF2N6O3S — CID 135143546

IUPAC(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C25H25BrF2N6O3S/c1-4-25(15-38(35,36)24(2,3)23(29)33-25)18-9-16(5-6-19(18)27)10-20(28)21-12-31-22(13-30-21)37-8-7-34-14-17(26)11-32-34/h4-6,9-14H,1,7-8,15H2,2-3H3,(H2,29,33)/b20-10-/t25-/m0/s1
InChIKeyOPHQFWUGGVZVFH-ARNAIQIPSA-N
MW607.48 g/mol
LogP4.07
Rot. Bonds8

About (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135143546) has the molecular formula C25H25BrF2N6O3S and a molecular weight of 607.48 g/mol. Its IUPAC name is (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135143546
Molecular FormulaC25H25BrF2N6O3S
Molecular Weight607.48 g/mol
Exact Mass606.09
IUPAC Name(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C25H25BrF2N6O3S/c1-4-25(15-38(35,36)24(2,3)23(29)33-25)18-9-16(5-6-19(18)27)10-20(28)21-12-31-22(13-30-21)37-8-7-34-14-17(26)11-32-34/h4-6,9-14H,1,7-8,15H2,2-3H3,(H2,29,33)/b20-10-/t25-/m0/s1
InChIKeyOPHQFWUGGVZVFH-ARNAIQIPSA-N
XLogP4.07
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-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-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135143546) is (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C=C[C@@]1(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is OPHQFWUGGVZVFH-ARNAIQIPSA-N. The full InChI is InChI=1S/C25H25BrF2N6O3S/c1-4-25(15-38(35,36)24(2,3)23(29)33-25)18-9-16(5-6-19(18)27)10-20(28)21-12-31-22(13-30-21)37-8-7-34-14-17(26)11-32-34/h4-6,9-14H,1,7-8,15H2,2-3H3,(H2,29,33)/b20-10-/t25-/m0/s1.
What are the key properties of (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 607.48 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3-ethenyl-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135143546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).