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

C22H23F2N5O3S — CID 86715756

IUPAC(2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4F)c3)nccc2c1
InChIInChI=1S/C22H23F2N5O3S/c1-21(2)20(25)29-22(3,19(24)33(21,30)31)15-10-13(5-6-16(15)23)28-18-17-12(7-8-26-18)9-14(32-4)11-27-17/h5-11,19H,1-4H3,(H2,25,29)(H,26,28)/t19-,22+/m0/s1
InChIKeyPBOBNHAKZWFEMD-SIKLNZKXSA-N
MW475.52 g/mol
LogP3.60
Rot. Bonds4

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

(2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715756) has the molecular formula C22H23F2N5O3S and a molecular weight of 475.52 g/mol. Its IUPAC name is (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715756
Molecular FormulaC22H23F2N5O3S
Molecular Weight475.52 g/mol
Exact Mass475.15
IUPAC Name(2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4F)c3)nccc2c1
InChIInChI=1S/C22H23F2N5O3S/c1-21(2)20(25)29-22(3,19(24)33(21,30)31)15-10-13(5-6-16(15)23)28-18-17-12(7-8-26-18)9-14(32-4)11-27-17/h5-11,19H,1-4H3,(H2,25,29)(H,26,28)/t19-,22+/m0/s1
InChIKeyPBOBNHAKZWFEMD-SIKLNZKXSA-N
XLogP3.60
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-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 (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715756) is (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cnc2c(Nc3ccc(F)c([C@@]4(C)N=C(N)C(C)(C)S(=O)(=O)[C@@H]4F)c3)nccc2c1.
What is the InChIKey of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PBOBNHAKZWFEMD-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H23F2N5O3S/c1-21(2)20(25)29-22(3,19(24)33(21,30)31)15-10-13(5-6-16(15)23)28-18-17-12(7-8-26-18)9-14(32-4)11-27-17/h5-11,19H,1-4H3,(H2,25,29)(H,26,28)/t19-,22+/m0/s1.
What are the key properties of (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 475.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-fluoro-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).