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

C21H20ClF2N5O2S — CID 86715889

IUPAC(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@@H](F)S1(=O)=O
InChIInChI=1S/C21H20ClF2N5O2S/c1-20(2)19(25)29-21(3,18(24)32(20,30)31)14-9-13(4-5-15(14)23)28-17-16-11(6-7-26-17)8-12(22)10-27-16/h4-10,18H,1-3H3,(H2,25,29)(H,26,28)/t18-,21+/m0/s1
InChIKeyDKWWUJQETSSBOG-GHTZIAJQSA-N
MW479.94 g/mol
LogP4.24
Rot. Bonds3

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

(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715889) has the molecular formula C21H20ClF2N5O2S and a molecular weight of 479.94 g/mol. Its IUPAC name is (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715889
Molecular FormulaC21H20ClF2N5O2S
Molecular Weight479.94 g/mol
Exact Mass479.10
IUPAC Name(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@@H](F)S1(=O)=O
InChIInChI=1S/C21H20ClF2N5O2S/c1-20(2)19(25)29-21(3,18(24)32(20,30)31)14-9-13(4-5-15(14)23)28-17-16-11(6-7-26-17)8-12(22)10-27-16/h4-10,18H,1-3H3,(H2,25,29)(H,26,28)/t18-,21+/m0/s1
InChIKeyDKWWUJQETSSBOG-GHTZIAJQSA-N
XLogP4.24
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-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)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715889) is (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)[C@@H](F)S1(=O)=O.
What is the InChIKey of (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is DKWWUJQETSSBOG-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H20ClF2N5O2S/c1-20(2)19(25)29-21(3,18(24)32(20,30)31)14-9-13(4-5-15(14)23)28-17-16-11(6-7-26-17)8-12(22)10-27-16/h4-10,18H,1-3H3,(H2,25,29)(H,26,28)/t18-,21+/m0/s1.
What are the key properties of (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 479.94 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-2-fluoro-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).