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

C21H19F2N5OS — CID 126557060

IUPAC5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H19F2N5OS/c1-20(18-7-21(18,11-29-2)30-19(25)28-20)14-5-12(3-4-15(14)22)6-16(23)17-10-26-13(8-24)9-27-17/h3-6,9-10,18H,7,11H2,1-2H3,(H2,25,28)/b16-6-/t18-,20+,21+/m0/s1
InChIKeyZJFWPRDOUZWEBL-YXTORIBGSA-N
MW427.48 g/mol
LogP3.64
Rot. Bonds5

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

5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (PubChem CID 126557060) has the molecular formula C21H19F2N5OS and a molecular weight of 427.48 g/mol. Its IUPAC name is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
PubChem CID126557060
Molecular FormulaC21H19F2N5OS
Molecular Weight427.48 g/mol
Exact Mass427.13
IUPAC Name5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile
SMILESCOC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(C#N)cn3)ccc1F)N=C(N)S2
InChIInChI=1S/C21H19F2N5OS/c1-20(18-7-21(18,11-29-2)30-19(25)28-20)14-5-12(3-4-15(14)22)6-16(23)17-10-26-13(8-24)9-27-17/h3-6,9-10,18H,7,11H2,1-2H3,(H2,25,28)/b16-6-/t18-,20+,21+/m0/s1
InChIKeyZJFWPRDOUZWEBL-YXTORIBGSA-N
XLogP3.64
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile (CID 126557060) is 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3cnc(C#N)cn3)ccc1F)N=C(N)S2.
What is the InChIKey of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
The InChIKey is ZJFWPRDOUZWEBL-YXTORIBGSA-N. The full InChI is InChI=1S/C21H19F2N5OS/c1-20(18-7-21(18,11-29-2)30-19(25)28-20)14-5-12(3-4-15(14)22)6-16(23)17-10-26-13(8-24)9-27-17/h3-6,9-10,18H,7,11H2,1-2H3,(H2,25,28)/b16-6-/t18-,20+,21+/m0/s1.
What are the key properties of 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile?
5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile has a molecular weight of 427.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-[3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 126557060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).