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

C24H22F2N6O2S — CID 118568246

IUPAC8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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@@](CF)(C2CC2)C(N)=N1
InChIInChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1
InChIKeyFBHQTYOTNRAHFY-ZEQRLZLVSA-N
MW496.54 g/mol
LogP3.50
Rot. Bonds5

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

8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile (PubChem CID 118568246) has the molecular formula C24H22F2N6O2S and a molecular weight of 496.54 g/mol. Its IUPAC name is 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile
PubChem CID118568246
Molecular FormulaC24H22F2N6O2S
Molecular Weight496.54 g/mol
Exact Mass496.15
IUPAC Name8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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@@](CF)(C2CC2)C(N)=N1
InChIInChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1
InChIKeyFBHQTYOTNRAHFY-ZEQRLZLVSA-N
XLogP3.50
TPSA134.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(3R,6S)-6-cyclopropyl-6-(fluoromethyl)-3-[2-fluoro-5-(1,7-naphthyridin-8-ylamino)phenyl]-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 129050391
(3R,6S)-3-[5-[(2-but-2-ynoxypyrido[3,4-b]pyrazin-5-yl)amino]-2-fluoro-3-pyridinyl]-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118568264
(3R)-3-[5-[(3-bromo-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130421346
(1S,3R)-3-[2-fluoro-5-[(3-methoxy-1,7-naphthyridin-8-yl)amino]phenyl]-3,6,6-trimethyl-1-methylimino-1-oxo-2H-1,4-thiazin-5-amine
CID 130404510
2,2-difluoro-7-[2-fluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 118365496
8-[3-[5-amino-6-(fluoromethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile;cyclopropane
CID 144972670
(3R)-3-[2-[(3-but-2-ynoxy-1,7-naphthyridin-8-yl)amino]-5-fluoro-4-pyridinyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 144972593
8-[3-[(4S,5S,6S)-2-amino-6-(hydroxymethyl)-4,5,6-trimethyl-5H-1,3-thiazin-4-yl]-4,5-difluoroanilino]-1,7-naphthyridine-3-carbonitrile
CID 118884794
(3R)-3-[5-[(3-chloro-5-ethynyl-1,7-naphthyridin-8-yl)amino]-2-fluorophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 86715930
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
CID 85471907
(4aR,11bS)-10-N-(3-chloro-1,7-naphthyridin-8-yl)-11b-(fluoromethyl)-3,3-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazine-2,10-diamine
CID 90308662

Frequently Asked Questions

What is the IUPAC name of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile (CID 118568246) is 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-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-6-(fluoromethyl)-3-methyl-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-6-(fluoromethyl)-3-methyl-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@@](CF)(C2CC2)C(N)=N1.
What is the InChIKey of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
The InChIKey is FBHQTYOTNRAHFY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H22F2N6O2S/c1-23(13-35(33,34)24(12-25,16-2-3-16)22(28)32-23)18-9-17(4-5-19(18)26)31-21-20-15(6-7-29-21)8-14(10-27)11-30-20/h4-9,11,16H,2-3,12-13H2,1H3,(H2,28,32)(H,29,31)/t23-,24-/m0/s1.
What are the key properties of 8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile?
8-[3-[(3R,6S)-5-amino-6-cyclopropyl-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile has a molecular weight of 496.54 g/mol, XLogP of 3.50, 5 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-6-(fluoromethyl)-3-methyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluoroanilino]-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 118568246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).