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

C21H16F4N4OS — CID 135126179

IUPAC6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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)[C@@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C21H16F4N4OS/c22-15-3-1-11(6-16(23)17-4-2-12(7-26)8-28-17)5-13(15)21-10-30-18(19(24)25)14(21)9-31-20(27)29-21/h1-6,8,14,18-19H,9-10H2,(H2,27,29)/b16-6-/t14-,18+,21-/m0/s1
InChIKeyWHIUBCKUVNJKKI-ILGMIYRDSA-N
MW448.45 g/mol
LogP4.10
Rot. Bonds4

About 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 135126179) has the molecular formula C21H16F4N4OS and a molecular weight of 448.45 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID135126179
Molecular FormulaC21H16F4N4OS
Molecular Weight448.45 g/mol
Exact Mass448.10
IUPAC Name6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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)[C@@H]3CSC(N)=N4)c2)nc1
InChIInChI=1S/C21H16F4N4OS/c22-15-3-1-11(6-16(23)17-4-2-12(7-26)8-28-17)5-13(15)21-10-30-18(19(24)25)14(21)9-31-20(27)29-21/h1-6,8,14,18-19H,9-10H2,(H2,27,29)/b16-6-/t14-,18+,21-/m0/s1
InChIKeyWHIUBCKUVNJKKI-ILGMIYRDSA-N
XLogP4.10
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 135126179) is 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-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)[C@@H]3CSC(N)=N4)c2)nc1.
What is the InChIKey of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is WHIUBCKUVNJKKI-ILGMIYRDSA-N. The full InChI is InChI=1S/C21H16F4N4OS/c22-15-3-1-11(6-16(23)17-4-2-12(7-26)8-28-17)5-13(15)21-10-30-18(19(24)25)14(21)9-31-20(27)29-21/h1-6,8,14,18-19H,9-10H2,(H2,27,29)/b16-6-/t14-,18+,21-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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-amino-5-(difluoromethyl)-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 448.45 g/mol, XLogP of 4.10, 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-[(4aR,5R,7aR)-2-amino-5-(difluoromethyl)-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 135126179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).