(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C22H19F3N6O2S — CID 134822683

IUPAC(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(F)c([C@]4(CF)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncc(F)c2c1
InChIInChI=1S/C22H19F3N6O2S/c1-21(2)20(26)31-22(10-23,11-34(21,32)33)15-7-12(4-5-16(15)24)30-19-18-14(17(25)9-29-19)6-13(27-3)8-28-18/h4-9H,10-11H2,1-2H3,(H2,26,31)(H,29,30)/t22-/m0/s1
InChIKeyNHKCRUPPNKXUDV-QFIPXVFZSA-N
MW488.50 g/mol
LogP3.93
Rot. Bonds4

About (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 134822683) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID134822683
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILES[C-]#[N+]c1cnc2c(Nc3ccc(F)c([C@]4(CF)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncc(F)c2c1
InChIInChI=1S/C22H19F3N6O2S/c1-21(2)20(26)31-22(10-23,11-34(21,32)33)15-7-12(4-5-16(15)24)30-19-18-14(17(25)9-29-19)6-13(27-3)8-28-18/h4-9H,10-11H2,1-2H3,(H2,26,31)(H,29,30)/t22-/m0/s1
InChIKeyNHKCRUPPNKXUDV-QFIPXVFZSA-N
XLogP3.93
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-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 (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 134822683) is (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is [C-]#[N+]c1cnc2c(Nc3ccc(F)c([C@]4(CF)CS(=O)(=O)C(C)(C)C(N)=N4)c3)ncc(F)c2c1.
What is the InChIKey of (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is NHKCRUPPNKXUDV-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-21(2)20(26)31-22(10-23,11-34(21,32)33)15-7-12(4-5-16(15)24)30-19-18-14(17(25)9-29-19)6-13(27-3)8-28-18/h4-9H,10-11H2,1-2H3,(H2,26,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 488.50 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-fluoro-5-[(5-fluoro-3-isocyano-1,7-naphthyridin-8-yl)amino]phenyl]-3-(fluoromethyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 134822683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).