6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C29H20F5N3O2S — CID 161013519

IUPAC6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)(F)F)[C@@H]3CSC(CC(=O)c3ccccc3)=N4)c2)nc1
InChIInChI=1S/C29H20F5N3O2S/c30-22-8-6-17(11-23(31)24-9-7-18(13-35)14-36-24)10-20(22)28-16-39-27(29(32,33)34)21(28)15-40-26(37-28)12-25(38)19-4-2-1-3-5-19/h1-11,14,21,27H,12,15-16H2/b23-11-/t21-,27+,28-/m0/s1
InChIKeyLYKAHLQFBWEFLV-VJCNKXQFSA-N
MW569.56 g/mol
LogP6.75
Rot. Bonds6

About 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 161013519) has the molecular formula C29H20F5N3O2S and a molecular weight of 569.56 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID161013519
Molecular FormulaC29H20F5N3O2S
Molecular Weight569.56 g/mol
Exact Mass569.12
IUPAC Name6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)(F)F)[C@@H]3CSC(CC(=O)c3ccccc3)=N4)c2)nc1
InChIInChI=1S/C29H20F5N3O2S/c30-22-8-6-17(11-23(31)24-9-7-18(13-35)14-36-24)10-20(22)28-16-39-27(29(32,33)34)21(28)15-40-26(37-28)12-25(38)19-4-2-1-3-5-19/h1-11,14,21,27H,12,15-16H2/b23-11-/t21-,27+,28-/m0/s1
InChIKeyLYKAHLQFBWEFLV-VJCNKXQFSA-N
XLogP6.75
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

N-[(4aS,5S,7aS)-7a-[5-[(Z)-2-(5-cyanopyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-5-(trifluoromethylsulfonyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-2-yl]benzamide
CID 135125569
N-[3-[(4aS)-2-amino-5-(1,1-difluoroethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 139364835
N-[3-[(3S,4aR,5R,7aR)-2-amino-3-cyano-3-methyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 146414759
6-[(Z)-2-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126511
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(isoindole-2-carbonyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 126524376
N-[3-[(4aS,5S,7aR)-2-amino-5-ethyl-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 123826070
3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126524759
6-[(Z)-2-[3-[(4S)-2-amino-4-methyl-1,3-thiazin-4-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135126429
2-[(4aS,7aR)-7a-[5-[(Z)-2-(5-chloropyrazin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-yl]-1-phenylethanone;(4aS,7aR)-7a-[2-fluoro-5-[(Z)-2-fluoro-2-(5-prop-2-ynoxypyrazin-2-yl)ethenyl]phenyl]-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine
CID 158642666
(1S,5S,6S)-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylic acid
CID 126557225
N-[3-[2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 76555705
6-[(Z)-2-[3-[(1S,5S,6S)-3-amino-5-methyl-1-[(3R)-3-methylpyrrolidine-1-carbonyl]-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
CID 135302145

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 161013519) is 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is N#Cc1ccc(/C(F)=C/c2ccc(F)c([C@@]34CO[C@@H](C(F)(F)F)[C@@H]3CSC(CC(=O)c3ccccc3)=N4)c2)nc1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is LYKAHLQFBWEFLV-VJCNKXQFSA-N. The full InChI is InChI=1S/C29H20F5N3O2S/c30-22-8-6-17(11-23(31)24-9-7-18(13-35)14-36-24)10-20(22)28-16-39-27(29(32,33)34)21(28)15-40-26(37-28)12-25(38)19-4-2-1-3-5-19/h1-11,14,21,27H,12,15-16H2/b23-11-/t21-,27+,28-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 569.56 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-phenacyl-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 161013519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).