6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile

C22H17F5N4OS — CID 135126149

IUPAC6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]23CO[C@H](C(F)(F)F)[C@H]2CSC(N)=N3)c1
InChIInChI=1S/C22H17F5N4OS/c1-11-4-13(7-28)8-30-18(11)17(24)6-12-2-3-16(23)14(5-12)21-10-32-19(22(25,26)27)15(21)9-33-20(29)31-21/h2-6,8,15,19H,9-10H2,1H3,(H2,29,31)/b17-6-/t15-,19+,21-/m1/s1
InChIKeyGRUTXYOBHJITRJ-BCUMICGMSA-N
MW480.46 g/mol
LogP4.70
Rot. Bonds3

About 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile

6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile (PubChem CID 135126149) has the molecular formula C22H17F5N4OS and a molecular weight of 480.46 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
PubChem CID135126149
Molecular FormulaC22H17F5N4OS
Molecular Weight480.46 g/mol
Exact Mass480.10
IUPAC Name6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile
SMILESCc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]23CO[C@H](C(F)(F)F)[C@H]2CSC(N)=N3)c1
InChIInChI=1S/C22H17F5N4OS/c1-11-4-13(7-28)8-30-18(11)17(24)6-12-2-3-16(23)14(5-12)21-10-32-19(22(25,26)27)15(21)9-33-20(29)31-21/h2-6,8,15,19H,9-10H2,1H3,(H2,29,31)/b17-6-/t15-,19+,21-/m1/s1
InChIKeyGRUTXYOBHJITRJ-BCUMICGMSA-N
XLogP4.70
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile (CID 135126149) is 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1/C(F)=C/c1ccc(F)c([C@]23CO[C@H](C(F)(F)F)[C@H]2CSC(N)=N3)c1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?
The InChIKey is GRUTXYOBHJITRJ-BCUMICGMSA-N. The full InChI is InChI=1S/C22H17F5N4OS/c1-11-4-13(7-28)8-30-18(11)17(24)6-12-2-3-16(23)14(5-12)21-10-32-19(22(25,26)27)15(21)9-33-20(29)31-21/h2-6,8,15,19H,9-10H2,1H3,(H2,29,31)/b17-6-/t15-,19+,21-/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile has a molecular weight of 480.46 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 135126149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).