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

C19H20ClF3N4O4S — CID 145128892

IUPAC4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\N(N)C1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20ClF3N4O4S/c20-9-3-10(5-26-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27(25)6-13(24)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7,24-25H2/b13-6-
InChIKeyWZLNACHSJOWFNW-MLPAPPSSSA-N
MW492.91 g/mol
LogP1.18
Rot. Bonds6

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

4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128892) has the molecular formula C19H20ClF3N4O4S and a molecular weight of 492.91 g/mol. Its IUPAC name is 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128892
Molecular FormulaC19H20ClF3N4O4S
Molecular Weight492.91 g/mol
Exact Mass492.08
IUPAC Name4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\N(N)C1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20ClF3N4O4S/c20-9-3-10(5-26-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27(25)6-13(24)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7,24-25H2/b13-6-
InChIKeyWZLNACHSJOWFNW-MLPAPPSSSA-N
XLogP1.18
TPSA138.09 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.91
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol with MolForge

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Related Compounds

US10774102, Example 43
CID 122468002
US10774102, Example 100
CID 122468019
US10774102, Example 93
CID 122468020
US10774102, Example 104
CID 122468054
US10774102, Example 105
CID 122468088
US10774102, Example 50
CID 122468161
US10774102, Example 103
CID 140821061
US10889610, Example 3
CID 149042736
US11377464, Example 93
CID 149237476
US10889610, Example 9
CID 153438771
US10889610, Example 19
CID 153438781
US10889610, Example 16
CID 153438784

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 145128892) is 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\N(N)C1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is WZLNACHSJOWFNW-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H20ClF3N4O4S/c20-9-3-10(5-26-4-9)32-19-18(30)16(17(29)14(7-28)31-19)27(25)6-13(24)8-1-11(21)15(23)12(22)2-8/h1-6,14,16-19,28-30H,7,24-25H2/b13-6-.
What are the key properties of 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 492.91 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).