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

C24H25F2N5O3S — CID 118568286

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

(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 118568286) has the molecular formula C24H25F2N5O3S and a molecular weight of 501.56 g/mol. Its IUPAC name is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

• Compound Name: (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• PubChem CID: 118568286
• Molecular Formula: C24H25F2N5O3S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.16
• IUPAC Name: (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
• SMILES: COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2c1
• InChI: InChI=1S/C24H25F2N5O3S/c1-23(13-35(32,33)24(12-25,15-3-4-15)22(27)31-23)18-10-16(5-6-19(18)26)30-21-20-14(7-8-28-21)9-17(34-2)11-29-20/h5-11,15H,3-4,12-13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
• InChIKey: FIFMFZCLDQSYGA-ZEQRLZLVSA-N
• XLogP: 3.64
• TPSA: 119.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The IUPAC name of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 118568286) is (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

What is the SMILES notation for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The canonical SMILES for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(C)CS(=O)(=O)[C@@](CF)(C5CC5)C(N)=N4)c3)nccc2c1.

What is the InChIKey of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

The InChIKey is FIFMFZCLDQSYGA-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H25F2N5O3S/c1-23(13-35(32,33)24(12-25,15-3-4-15)22(27)31-23)18-10-16(5-6-19(18)26)30-21-20-14(7-8-28-21)9-17(34-2)11-29-20/h5-11,15H,3-4,12-13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1.

What are the key properties of (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine?

(3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 501.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-6-cyclopropyl-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 118568286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).