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

C19H20Cl2FN3O4S — CID 134179965

IUPAC4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)c1cncc(F)c1
InChIInChI=1S/C19H20Cl2FN3O4S/c20-12-2-1-11(4-13(12)21)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-3-10(22)6-24-5-9/h1-7,15-19,25-28H,8,23H2/b14-7-
InChIKeyNUHJHYPFBOELRT-AUWJEWJLSA-N
MW476.36 g/mol
LogP1.97
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179965) has the molecular formula C19H20Cl2FN3O4S and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134179965
Molecular FormulaC19H20Cl2FN3O4S
Molecular Weight476.36 g/mol
Exact Mass475.05
IUPAC Name4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)c1cncc(F)c1
InChIInChI=1S/C19H20Cl2FN3O4S/c20-12-2-1-11(4-13(12)21)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-3-10(22)6-24-5-9/h1-7,15-19,25-28H,8,23H2/b14-7-
InChIKeyNUHJHYPFBOELRT-AUWJEWJLSA-N
XLogP1.97
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

US10889610, Example 20
CID 153438778
US10889610, Example 22
CID 149211641
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
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179420
4-[[(Z)-2-amino-2-(4-chloro-3-fluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179755
2-(3,4-Dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179769
4-[(Z)-1-amino-2-[[2-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]ethenyl]-2,6-difluorobenzonitrile
CID 134179773
4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179775
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
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 139581428
(2S,3S,4R,5S,6S)-2-(3,4-dichlorophenyl)sulfanyl-4-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 139581452
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol (CID 134179965) is 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)c1cncc(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is NUHJHYPFBOELRT-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H20Cl2FN3O4S/c20-12-2-1-11(4-13(12)21)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-3-10(22)6-24-5-9/h1-7,15-19,25-28H,8,23H2/b14-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 476.36 g/mol, XLogP of 1.97, 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-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).