methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

C22H16F4N4O2S — CID 126557173

IUPACmethyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C22H16F4N4O2S/c1-20(17-21(18(31)32-2,22(17,25)26)33-19(28)30-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(9-27)10-29-16/h3-8,10,17H,1-2H3,(H2,28,30)/b15-8-/t17-,20+,21-/m0/s1
InChIKeyQESMDGIJFXOIBX-NZUJZPRYSA-N
MW476.46 g/mol
LogP4.01
Rot. Bonds4

About methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate

methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (PubChem CID 126557173) has the molecular formula C22H16F4N4O2S and a molecular weight of 476.46 g/mol. Its IUPAC name is methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
PubChem CID126557173
Molecular FormulaC22H16F4N4O2S
Molecular Weight476.46 g/mol
Exact Mass476.09
IUPAC Namemethyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C22H16F4N4O2S/c1-20(17-21(18(31)32-2,22(17,25)26)33-19(28)30-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(9-27)10-29-16/h3-8,10,17H,1-2H3,(H2,28,30)/b15-8-/t17-,20+,21-/m0/s1
InChIKeyQESMDGIJFXOIBX-NZUJZPRYSA-N
XLogP4.01
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate (CID 126557173) is methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is COC(=O)[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 methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
The InChIKey is QESMDGIJFXOIBX-NZUJZPRYSA-N. The full InChI is InChI=1S/C22H16F4N4O2S/c1-20(17-21(18(31)32-2,22(17,25)26)33-19(28)30-20)13-7-11(3-5-14(13)23)8-15(24)16-6-4-12(9-27)10-29-16/h3-8,10,17H,1-2H3,(H2,28,30)/b15-8-/t17-,20+,21-/m0/s1.
What are the key properties of methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate?
methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate has a molecular weight of 476.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6R)-3-amino-5-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluorophenyl]-7,7-difluoro-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxylate is sourced from PubChem (CID 126557173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).