8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile

C24H23FN6O2S — CID 118568260

IUPAC8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
InChIKeyCHBPXGAKUSPCAU-ZEQRLZLVSA-N
MW478.55 g/mol
LogP3.55
Rot. Bonds4

About 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile

8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile (PubChem CID 118568260) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
PubChem CID118568260
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1
InChIInChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1
InChIKeyCHBPXGAKUSPCAU-ZEQRLZLVSA-N
XLogP3.55
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
The IUPAC name of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile (CID 118568260) is 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile.
What is the SMILES notation for 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
The canonical SMILES for 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile is C[C@@]1(c2cc(Nc3nccc4cc(C#N)cnc34)ccc2F)CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1.
What is the InChIKey of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is CHBPXGAKUSPCAU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-23(13-34(32,33)24(2,16-3-4-16)22(27)31-23)18-10-17(5-6-19(18)25)30-21-20-15(7-8-28-21)9-14(11-26)12-29-20/h5-10,12,16H,3-4,13H2,1-2H3,(H2,27,31)(H,28,30)/t23-,24-/m0/s1.
What are the key properties of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 478.55 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-3,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 118568260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).