5-[(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]pyrazine-2-carbonitrile

C20H14F5N5OS — CID 135126520

IUPAC5-[(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]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C20H14F5N5OS/c21-14-2-1-10(4-15(22)16-7-28-11(5-26)6-29-16)3-12(14)19-9-31-17(20(23,24)25)13(19)8-32-18(27)30-19/h1-4,6-7,13,17H,8-9H2,(H2,27,30)/b15-4-/t13-,17+,19-/m1/s1
InChIKeyBUJQZBNDSOLLBU-QFWLKESYSA-N
MW467.42 g/mol
LogP3.79
Rot. Bonds3

About 5-[(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]pyrazine-2-carbonitrile

5-[(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]pyrazine-2-carbonitrile (PubChem CID 135126520) has the molecular formula C20H14F5N5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is 5-[(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]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(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]pyrazine-2-carbonitrile
PubChem CID135126520
Molecular FormulaC20H14F5N5OS
Molecular Weight467.42 g/mol
Exact Mass467.08
IUPAC Name5-[(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]pyrazine-2-carbonitrile
SMILESN#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1
InChIInChI=1S/C20H14F5N5OS/c21-14-2-1-10(4-15(22)16-7-28-11(5-26)6-29-16)3-12(14)19-9-31-17(20(23,24)25)13(19)8-32-18(27)30-19/h1-4,6-7,13,17H,8-9H2,(H2,27,30)/b15-4-/t13-,17+,19-/m1/s1
InChIKeyBUJQZBNDSOLLBU-QFWLKESYSA-N
XLogP3.79
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(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]pyrazine-2-carbonitrile with MolForge

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Related Compounds

(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-methylpyrazin-2-yl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343906
US10246429, Example 254
CID 126556897
US10246429, Example 299
CID 126557060
US10947223, Example 112
CID 135124768
US10947223, Example 105
CID 135125057
US11548903, Example 131
CID 135125486
US11548903, Example 106
CID 135125556
US11548903, Example 141
CID 135126072
US11548903, Example 138
CID 135126149
US11548903, Example 132
CID 135126157
US11548903, Example 136
CID 135126161
US11548903, Example 127
CID 135126168

Frequently Asked Questions

What is the IUPAC name of 5-[(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]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(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]pyrazine-2-carbonitrile (CID 135126520) is 5-[(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]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(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]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(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]pyrazine-2-carbonitrile is N#Cc1cnc(/C(F)=C/c2ccc(F)c([C@]34CO[C@H](C(F)(F)F)[C@H]3CSC(N)=N4)c2)cn1.
What is the InChIKey of 5-[(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]pyrazine-2-carbonitrile?
The InChIKey is BUJQZBNDSOLLBU-QFWLKESYSA-N. The full InChI is InChI=1S/C20H14F5N5OS/c21-14-2-1-10(4-15(22)16-7-28-11(5-26)6-29-16)3-12(14)19-9-31-17(20(23,24)25)13(19)8-32-18(27)30-19/h1-4,6-7,13,17H,8-9H2,(H2,27,30)/b15-4-/t13-,17+,19-/m1/s1.
What are the key properties of 5-[(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]pyrazine-2-carbonitrile?
5-[(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]pyrazine-2-carbonitrile has a molecular weight of 467.42 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(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]pyrazine-2-carbonitrile is sourced from PubChem (CID 135126520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).