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

C19H19ClF3N3O4S — CID 145128850

IUPAC4-[[(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\NC1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H19ClF3N3O4S/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(21)15(23)12(22)2-8/h1-6,14,16-19,26-29H,7,24H2/b13-6-
InChIKeyQKCCQIFNMDJPSB-MLPAPPSSSA-N
MW477.89 g/mol
LogP1.60
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128850) has the molecular formula C19H19ClF3N3O4S and a molecular weight of 477.89 g/mol. Its IUPAC name is 4-[[(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-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128850
Molecular FormulaC19H19ClF3N3O4S
Molecular Weight477.89 g/mol
Exact Mass477.07
IUPAC Name4-[[(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\NC1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H19ClF3N3O4S/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(21)15(23)12(22)2-8/h1-6,14,16-19,26-29H,7,24H2/b13-6-
InChIKeyQKCCQIFNMDJPSB-MLPAPPSSSA-N
XLogP1.60
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.89
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(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 103
CID 140821061
US11377464, Example 93
CID 149237476
US10889610, Example 9
CID 153438771
US11377464, Example 43
CID 155657401
US11377464, Example 103
CID 155657408
US11377464, Example 100
CID 155657409
US10774102, Example 94
CID 155903586
US11447517, Example 28
CID 162699942

Frequently Asked Questions

What is the IUPAC name of 4-[[(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-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 145128850) is 4-[[(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-[[(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-[[(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\NC1C(O)C(CO)OC(Sc2cncc(Cl)c2)C1O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 4-[[(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 QKCCQIFNMDJPSB-MLPAPPSSSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4S/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(21)15(23)12(22)2-8/h1-6,14,16-19,26-29H,7,24H2/b13-6-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(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 477.89 g/mol, XLogP of 1.60, 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-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).