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

C19H19BrClF2N3O4S — CID 134179794

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

4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179794) has the molecular formula C19H19BrClF2N3O4S and a molecular weight of 538.80 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

• Compound Name: 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
• PubChem CID: 134179794
• Molecular Formula: C19H19BrClF2N3O4S
• Molecular Weight: 538.80 g/mol
• Exact Mass: 536.99
• IUPAC Name: 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
• SMILES: N/C(=C\NC1C(O)C(CO)OC(Sc2cncc(Br)c2)C1O)c1cc(F)c(Cl)c(F)c1
• InChI: InChI=1S/C19H19BrClF2N3O4S/c20-9-3-10(5-25-4-9)31-19-18(29)16(17(28)14(7-27)30-19)26-6-13(24)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,26-29H,7,24H2/b13-6-
• InChIKey: IEXAHOPYNKUBLG-MLPAPPSSSA-N
• XLogP: 2.22
• 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	538.80
LogP ≤ 5	2.22
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-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?

The IUPAC name of 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134179794) is 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

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

The canonical SMILES for 4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2cncc(Br)c2)C1O)c1cc(F)c(Cl)c(F)c1.

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

The InChIKey is IEXAHOPYNKUBLG-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H19BrClF2N3O4S/c20-9-3-10(5-25-4-9)31-19-18(29)16(17(28)14(7-27)30-19)26-6-13(24)8-1-11(22)15(21)12(23)2-8/h1-6,14,16-19,26-29H,7,24H2/b13-6-.

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

4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 538.80 g/mol, XLogP of 2.22, 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-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).