(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C25H25F2N5O3S — CID 135125635

IUPAC(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-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(OCc4ccccc4)cn3)cnc2F)CS1(=O)=O
InChIInChI=1S/C25H25F2N5O3S/c1-24(2)23(28)32-25(3,15-36(24,33)34)18-9-17(11-31-22(18)27)10-19(26)20-12-30-21(13-29-20)35-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H2,28,32)/b19-10-/t25-/m0/s1
InChIKeyCXICJNDGGFNJCW-HGDKGACMSA-N
MW513.57 g/mol
LogP3.84
Rot. Bonds6

About (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 135125635) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID135125635
Molecular FormulaC25H25F2N5O3S
Molecular Weight513.57 g/mol
Exact Mass513.16
IUPAC Name(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-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(OCc4ccccc4)cn3)cnc2F)CS1(=O)=O
InChIInChI=1S/C25H25F2N5O3S/c1-24(2)23(28)32-25(3,15-36(24,33)34)18-9-17(11-31-22(18)27)10-19(26)20-12-30-21(13-29-20)35-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H2,28,32)/b19-10-/t25-/m0/s1
InChIKeyCXICJNDGGFNJCW-HGDKGACMSA-N
XLogP3.84
TPSA120.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-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-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 135125635) is (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-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(OCc4ccccc4)cn3)cnc2F)CS1(=O)=O.
What is the InChIKey of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is CXICJNDGGFNJCW-HGDKGACMSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-24(2)23(28)32-25(3,15-36(24,33)34)18-9-17(11-31-22(18)27)10-19(26)20-12-30-21(13-29-20)35-14-16-7-5-4-6-8-16/h4-13H,14-15H2,1-3H3,(H2,28,32)/b19-10-/t25-/m0/s1.
What are the key properties of (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 513.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-fluoro-5-[(Z)-2-fluoro-2-(5-phenylmethoxypyrazin-2-yl)ethenyl]-3-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 135125635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).