4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile

C20H19ClF2N4O4S — CID 134179773

About 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile

4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile (PubChem CID 134179773) has the molecular formula C20H19ClF2N4O4S and a molecular weight of 484.91 g/mol. Its IUPAC name is 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile
• PubChem CID: 134179773
• Molecular Formula: C20H19ClF2N4O4S
• Molecular Weight: 484.91 g/mol
• Exact Mass: 484.08
• IUPAC Name: 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile
• SMILES: N#Cc1c(F)cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cncc(Cl)c3)C2O)cc1F
• InChI: InChI=1S/C20H19ClF2N4O4S/c21-10-3-11(6-26-5-10)32-20-19(30)17(18(29)16(8-28)31-20)27-7-15(25)9-1-13(22)12(4-24)14(23)2-9/h1-3,5-7,16-20,27-30H,8,25H2/b15-7-
• InChIKey: UPGQWMNWFWGNRC-CHHVJCJISA-N
• XLogP: 1.33
• TPSA: 144.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.91
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile?

The IUPAC name of 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile (CID 134179773) is 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile.

What is the SMILES notation for 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile?

The canonical SMILES for 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile is N#Cc1c(F)cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cncc(Cl)c3)C2O)cc1F.

What is the InChIKey of 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile?

The InChIKey is UPGQWMNWFWGNRC-CHHVJCJISA-N. The full InChI is InChI=1S/C20H19ClF2N4O4S/c21-10-3-11(6-26-5-10)32-20-19(30)17(18(29)16(8-28)31-20)27-7-15(25)9-1-13(22)12(4-24)14(23)2-9/h1-3,5-7,16-20,27-30H,8,25H2/b15-7-.

What are the key properties of 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile?

4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile has a molecular weight of 484.91 g/mol, XLogP of 1.33, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 134179773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).