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

C23H20F4N4OS — CID 126557170

IUPAC6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC(C)(O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C23H20F4N4OS/c1-20(2,32)22-18(23(22,26)27)21(3,31-19(29)33-22)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(10-28)11-30-17/h4-9,11,18,32H,1-3H3,(H2,29,31)/b16-9-/t18-,21+,22-/m0/s1
InChIKeyXULKTEJAVBVPNX-LLYJTOGPSA-N
MW476.50 g/mol
LogP4.61
Rot. Bonds4

About 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (PubChem CID 126557170) has the molecular formula C23H20F4N4OS and a molecular weight of 476.50 g/mol. Its IUPAC name is 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
PubChem CID126557170
Molecular FormulaC23H20F4N4OS
Molecular Weight476.50 g/mol
Exact Mass476.13
IUPAC Name6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile
SMILESCC(C)(O)[C@@]12SC(N)=N[C@](C)(c3cc(/C=C(\F)c4ccc(C#N)cn4)ccc3F)[C@@H]1C2(F)F
InChIInChI=1S/C23H20F4N4OS/c1-20(2,32)22-18(23(22,26)27)21(3,31-19(29)33-22)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(10-28)11-30-17/h4-9,11,18,32H,1-3H3,(H2,29,31)/b16-9-/t18-,21+,22-/m0/s1
InChIKeyXULKTEJAVBVPNX-LLYJTOGPSA-N
XLogP4.61
TPSA95.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile (CID 126557170) is 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile is CC(C)(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 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile?
The InChIKey is XULKTEJAVBVPNX-LLYJTOGPSA-N. The full InChI is InChI=1S/C23H20F4N4OS/c1-20(2,32)22-18(23(22,26)27)21(3,31-19(29)33-22)14-8-12(4-6-15(14)24)9-16(25)17-7-5-13(10-28)11-30-17/h4-9,11,18,32H,1-3H3,(H2,29,31)/b16-9-/t18-,21+,22-/m0/s1.
What are the key properties of 6-[(Z)-2-[3-[(1S,5S,6R)-3-amino-7,7-difluoro-1-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-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 476.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 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-(2-hydroxypropan-2-yl)-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 126557170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).