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

C21H17F3N4OS — CID 135125486

IUPAC6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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](CF)[C@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C21H17F3N4OS/c22-7-19-15-10-30-20(26)28-21(15,11-29-19)14-5-12(1-3-16(14)23)6-17(24)18-4-2-13(8-25)9-27-18/h1-6,9,15,19H,7,10-11H2,(H2,26,28)/b17-6-/t15-,19-,21-/m1/s1
InChIKeyGWEZIKZYIWTLEB-ANUQTDGMSA-N
MW430.46 g/mol
LogP3.80
Rot. Bonds4

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

6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135125486) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135125486
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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](CF)[C@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C21H17F3N4OS/c22-7-19-15-10-30-20(26)28-21(15,11-29-19)14-5-12(1-3-16(14)23)6-17(24)18-4-2-13(8-25)9-27-18/h1-6,9,15,19H,7,10-11H2,(H2,26,28)/b17-6-/t15-,19-,21-/m1/s1
InChIKeyGWEZIKZYIWTLEB-ANUQTDGMSA-N
XLogP3.80
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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

US10246429, Example 293
CID 126523873
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(5-fluoro-2-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343144
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(6-methyl-3-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343146
(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(2-methyl-4-pyridinyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-amine
CID 86343339
US10246429, Example 258
CID 126555302
US10246429, Example 342
CID 126557614
US10246429, Example 343
CID 126557772
US10947223, Example 109
CID 135124643
US10947223, Example 104
CID 135124644
US11548903, Example 106
CID 135125556
US10889579, Example 103
CID 135125999
US11548903, Example 141
CID 135126072

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135125486) is 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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](CF)[C@H]3CSC(N)=N4)c2)nc1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is GWEZIKZYIWTLEB-ANUQTDGMSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c22-7-19-15-10-30-20(26)28-21(15,11-29-19)14-5-12(1-3-16(14)23)6-17(24)18-4-2-13(8-25)9-27-18/h1-6,9,15,19H,7,10-11H2,(H2,26,28)/b17-6-/t15-,19-,21-/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(4aS,5S,7aS)-2-amino-5-(fluoromethyl)-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 430.46 g/mol, XLogP of 3.80, 4 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-(fluoromethyl)-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 135125486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).