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

C20H16F2N4OS — CID 135125556

IUPAC6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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@@]34COC[C@@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C20H16F2N4OS/c21-16-3-1-12(6-17(22)18-4-2-13(7-23)8-25-18)5-15(16)20-11-27-9-14(20)10-28-19(24)26-20/h1-6,8,14H,9-11H2,(H2,24,26)/b17-6-/t14-,20-/m1/s1
InChIKeyLDFGUJZWAPTGJN-NJQKEIMISA-N
MW398.44 g/mol
LogP3.46
Rot. Bonds3

About 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135125556) has the molecular formula C20H16F2N4OS and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135125556
Molecular FormulaC20H16F2N4OS
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC Name6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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@@]34COC[C@@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C20H16F2N4OS/c21-16-3-1-12(6-17(22)18-4-2-13(7-23)8-25-18)5-15(16)20-11-27-9-14(20)10-28-19(24)26-20/h1-6,8,14H,9-11H2,(H2,24,26)/b17-6-/t14-,20-/m1/s1
InChIKeyLDFGUJZWAPTGJN-NJQKEIMISA-N
XLogP3.46
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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 131
CID 135125486
US10889579, Example 103
CID 135125999
US10889579, Example 108
CID 135126030
US11548903, Example 141
CID 135126072

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135125556) is 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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,7aR)-2-amino-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,7aR)-2-amino-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@@]34COC[C@@H]3CSC(N)=N4)c2)nc1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is LDFGUJZWAPTGJN-NJQKEIMISA-N. The full InChI is InChI=1S/C20H16F2N4OS/c21-16-3-1-12(6-17(22)18-4-2-13(7-23)8-25-18)5-15(16)20-11-27-9-14(20)10-28-19(24)26-20/h1-6,8,14H,9-11H2,(H2,24,26)/b17-6-/t14-,20-/m1/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aR,7aR)-2-amino-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,7aR)-2-amino-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 398.44 g/mol, XLogP of 3.46, 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-[(4aR,7aR)-2-amino-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 135125556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).