(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C26H26F2N6O3S — CID 118568347

IUPAC(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2c1
InChIInChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
InChIKeyKZFGEZJUHWUIBB-UIOOFZCWSA-N
MW540.60 g/mol
LogP3.43
Rot. Bonds7

About (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568347) has the molecular formula C26H26F2N6O3S and a molecular weight of 540.60 g/mol. Its IUPAC name is (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID118568347
Molecular FormulaC26H26F2N6O3S
Molecular Weight540.60 g/mol
Exact Mass540.18
IUPAC Name(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2c1
InChIInChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1
InChIKeyKZFGEZJUHWUIBB-UIOOFZCWSA-N
XLogP3.43
TPSA132.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568347) is (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC#CCOc1cnc2c(Nc3cnc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2c1.
What is the InChIKey of (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is KZFGEZJUHWUIBB-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H26F2N6O3S/c1-3-4-9-37-19-10-16-7-8-30-23(21(16)31-13-19)33-18-11-20(22(28)32-12-18)25(2)15-38(35,36)26(14-27,17-5-6-17)24(29)34-25/h7-8,10-13,17H,5-6,9,14-15H2,1-2H3,(H2,29,34)(H,30,33)/t25-,26-/m0/s1.
What are the key properties of (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 540.60 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[5-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).