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

C20H19ClF5N3O4S — CID 134179349

IUPAC4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H19ClF5N3O4S/c21-9-3-10(5-28-4-9)34-19-18(32)16(17(31)14(7-30)33-19)29-6-13(27)8-1-11(22)15(12(23)2-8)20(24,25)26/h1-6,14,16-19,29-32H,7,27H2/b13-6-
InChIKeyAGCZUNFNUVJVNA-MLPAPPSSSA-N
MW527.90 g/mol
LogP2.48
Rot. Bonds6

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

4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179349) has the molecular formula C20H19ClF5N3O4S and a molecular weight of 527.90 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134179349
Molecular FormulaC20H19ClF5N3O4S
Molecular Weight527.90 g/mol
Exact Mass527.07
IUPAC Name4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)c(F)c1
InChIInChI=1S/C20H19ClF5N3O4S/c21-9-3-10(5-28-4-9)34-19-18(32)16(17(31)14(7-30)33-19)29-6-13(27)8-1-11(22)15(12(23)2-8)20(24,25)26/h1-6,14,16-19,29-32H,7,27H2/b13-6-
InChIKeyAGCZUNFNUVJVNA-MLPAPPSSSA-N
XLogP2.48
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.90
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10774102, Example 104
CID 122468054
US10774102, Example 103
CID 140821061
US10889610, Example 16
CID 153438784
US11377464, Example 103
CID 155657408
US10889610, Example 15
CID 156027150
US11447517, Example 28
CID 162699942
US11447517, Example 29
CID 162700133
US11377464, Example 104
CID 166596278
(2R,3R,4S,5R,6R)-2-[5-chloro-6-(trifluoromethyl)pyridin-3-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443527
(2R,3R,4S,5R,6R)-2-[5-chloro-2-(trifluoromethyl)pyridin-3-yl]sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443534
(2R,4S,5R)-2-[[5-chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[5-(3,4,5-trifluorophenyl)-1,2-dihydrotriazol-3-yl]oxane-3,5-diol
CID 122468090
2-[[5-Chloro-2-(trifluoromethyl)-3-pyridinyl]sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132201774

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134179349) is 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]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-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]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(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is AGCZUNFNUVJVNA-MLPAPPSSSA-N. The full InChI is InChI=1S/C20H19ClF5N3O4S/c21-9-3-10(5-28-4-9)34-19-18(32)16(17(31)14(7-30)33-19)29-6-13(27)8-1-11(22)15(12(23)2-8)20(24,25)26/h1-6,14,16-19,29-32H,7,27H2/b13-6-.
What are the key properties of 4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 527.90 g/mol, XLogP of 2.48, 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-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).