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

C20H18ClF2N5O2S — CID 86715900

IUPAC(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(F)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18ClF2N5O2S/c1-19(10-31(29,30)20(2,23)18(24)28-19)14-8-13(3-4-15(14)22)27-17-16-11(5-6-25-17)7-12(21)9-26-16/h3-9H,10H2,1-2H3,(H2,24,28)(H,25,27)/t19-,20+/m0/s1
InChIKeyPUPKLJHGAQYUEI-VQTJNVASSA-N
MW465.91 g/mol
LogP3.85
Rot. Bonds3

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

(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 86715900) has the molecular formula C20H18ClF2N5O2S and a molecular weight of 465.91 g/mol. Its IUPAC name is (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID86715900
Molecular FormulaC20H18ClF2N5O2S
Molecular Weight465.91 g/mol
Exact Mass465.08
IUPAC Name(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESC[C@]1(F)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)CS1(=O)=O
InChIInChI=1S/C20H18ClF2N5O2S/c1-19(10-31(29,30)20(2,23)18(24)28-19)14-8-13(3-4-15(14)22)27-17-16-11(5-6-25-17)7-12(21)9-26-16/h3-9H,10H2,1-2H3,(H2,24,28)(H,25,27)/t19-,20+/m0/s1
InChIKeyPUPKLJHGAQYUEI-VQTJNVASSA-N
XLogP3.85
TPSA110.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-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 (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 86715900) is (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is C[C@]1(F)C(N)=N[C@](C)(c2cc(Nc3nccc4cc(Cl)cnc34)ccc2F)CS1(=O)=O.
What is the InChIKey of (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is PUPKLJHGAQYUEI-VQTJNVASSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2S/c1-19(10-31(29,30)20(2,23)18(24)28-19)14-8-13(3-4-15(14)22)27-17-16-11(5-6-25-17)7-12(21)9-26-16/h3-9H,10H2,1-2H3,(H2,24,28)(H,25,27)/t19-,20+/m0/s1.
What are the key properties of (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 465.91 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[5-[(3-chloro-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-6-fluoro-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 86715900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).