4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol

C20H22BrF2N3O4S — CID 134179782

About 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol

4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol (PubChem CID 134179782) has the molecular formula C20H22BrF2N3O4S and a molecular weight of 518.38 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol
• PubChem CID: 134179782
• Molecular Formula: C20H22BrF2N3O4S
• Molecular Weight: 518.38 g/mol
• Exact Mass: 517.05
• IUPAC Name: 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol
• SMILES: Cc1cncc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(Br)c(F)c3)C2O)c1
• InChI: InChI=1S/C20H22BrF2N3O4S/c1-9-2-11(6-25-5-9)31-20-19(29)17(18(28)15(8-27)30-20)26-7-14(24)10-3-12(22)16(21)13(23)4-10/h2-7,15,17-20,26-29H,8,24H2,1H3/b14-7-
• InChIKey: BWALDOGJCZJFOD-AUWJEWJLSA-N
• XLogP: 1.88
• TPSA: 120.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.38
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol?

The IUPAC name of 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol (CID 134179782) is 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol.

What is the SMILES notation for 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol?

The canonical SMILES for 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol is Cc1cncc(SC2OC(CO)C(O)C(N/C=C(\N)c3cc(F)c(Br)c(F)c3)C2O)c1.

What is the InChIKey of 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol?

The InChIKey is BWALDOGJCZJFOD-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H22BrF2N3O4S/c1-9-2-11(6-25-5-9)31-20-19(29)17(18(28)15(8-27)30-20)26-7-14(24)10-3-12(22)16(21)13(23)4-10/h2-7,15,17-20,26-29H,8,24H2,1H3/b14-7-.

What are the key properties of 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol?

4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol has a molecular weight of 518.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(Z)-2-amino-2-(4-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol is sourced from PubChem (CID 134179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).