(3R)-3-[5-[(Z)-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 135125657

IUPAC(3R)-3-[5-[(Z)-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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS1(=O)=O
InChIInChI=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)/b19-9-/t24-/m0/s1
InChIKeyPLXUUUAENJWVFY-CEDFBSMGSA-N
MW595.47 g/mol
LogP3.90
Rot. Bonds7

About (3R)-3-[5-[(Z)-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

(3R)-3-[5-[(Z)-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 135125657) has the molecular formula C24H25BrF2N6O3S and a molecular weight of 595.47 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]-3,6,6-trimethyl-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]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125657
Molecular FormulaC24H25BrF2N6O3S
Molecular Weight595.47 g/mol
Exact Mass594.09
IUPAC Name(3R)-3-[5-[(Z)-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
SMILESCC1(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS1(=O)=O
InChIInChI=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)/b19-9-/t24-/m0/s1
InChIKeyPLXUUUAENJWVFY-CEDFBSMGSA-N
XLogP3.90
TPSA125.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[5-[(Z)-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 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]-3,6,6-trimethyl-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]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125657) is (3R)-3-[5-[(Z)-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 (3R)-3-[5-[(Z)-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 (3R)-3-[5-[(Z)-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(C)C(N)=N[C@](C)(c2cc(/C=C(\F)c3cnc(OCCn4cc(Br)cn4)cn3)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[5-[(Z)-2-[5-[2-(4-bromopyrazol-1-yl)ethoxy]pyrazin-2-yl]-2-fluoroethenyl]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PLXUUUAENJWVFY-CEDFBSMGSA-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)/b19-9-/t24-/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]-3,6,6-trimethyl-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]-3,6,6-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 (3R)-3-[5-[(Z)-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 135125657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).