6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

C22H18F4N4OS — CID 126555302

IUPAC6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCOC[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C22H18F4N4OS/c1-20(18-21(11-31-2,22(18,25)26)32-19(28)30-20)14-7-12(3-5-15(14)23)8-16(24)17-6-4-13(9-27)10-29-17/h3-8,10,18H,11H2,1-2H3,(H2,28,30)/b16-8-/t18-,20+,21+/m0/s1
InChIKeyIIHREPZOXKKXEE-WYVHCHOOSA-N
MW462.47 g/mol
LogP4.49
Rot. Bonds5

About 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126555302) has the molecular formula C22H18F4N4OS and a molecular weight of 462.47 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126555302
Molecular FormulaC22H18F4N4OS
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCOC[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C22H18F4N4OS/c1-20(18-21(11-31-2,22(18,25)26)32-19(28)30-20)14-7-12(3-5-15(14)23)8-16(24)17-6-4-13(9-27)10-29-17/h3-8,10,18H,11H2,1-2H3,(H2,28,30)/b16-8-/t18-,20+,21+/m0/s1
InChIKeyIIHREPZOXKKXEE-WYVHCHOOSA-N
XLogP4.49
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-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-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126555302) is 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is COC[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F.
What is the InChIKey of 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is IIHREPZOXKKXEE-WYVHCHOOSA-N. The full InChI is InChI=1S/C22H18F4N4OS/c1-20(18-21(11-31-2,22(18,25)26)32-19(28)30-20)14-7-12(3-5-15(14)23)8-16(24)17-6-4-13(9-27)10-29-17/h3-8,10,18H,11H2,1-2H3,(H2,28,30)/b16-8-/t18-,20+,21+/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile has a molecular weight of 462.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126555302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).