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

C24H25BrF2N6O3S — CID 135125664

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

3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125664) has the molecular formula C24H25BrF2N6O3S and a molecular weight of 595.47 g/mol. Its IUPAC name is 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

• Compound Name: 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• PubChem CID: 135125664
• Molecular Formula: C24H25BrF2N6O3S
• Molecular Weight: 595.47 g/mol
• Exact Mass: 594.09
• IUPAC Name: 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• SMILES: CC1(c2cc(C=C(F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1
• InChI: InChI=1S/C24H25BrF2N6O3S/c1-23(2)22(28)32-24(3,14-37(23,34)35)17-8-15(4-5-18(17)26)9-19(27)20-11-30-21(12-29-20)36-7-6-33-13-16(25)10-31-33/h4-5,8-13H,6-7,14H2,1-3H3,(H2,28,32)
• InChIKey: PLXUUUAENJWVFY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 125.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The IUPAC name of 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125664) is 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

What is the SMILES notation for 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The canonical SMILES for 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(c2cc(C=C(F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS(=O)(=O)C(C)(C)C(N)=N1.

What is the InChIKey of 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The InChIKey is PLXUUUAENJWVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrF2N6O3S/c1-23(2)22(28)32-24(3,14-37(23,34)35)17-8-15(4-5-18(17)26)9-19(27)20-11-30-21(12-29-20)36-7-6-33-13-16(25)10-31-33/h4-5,8-13H,6-7,14H2,1-3H3,(H2,28,32).

What are the key properties of 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 595.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).