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

C19H20ClF2N3O4S — CID 145128992

IUPAC4-[[(Z)-2-amino-2-(3,4-difluorophenyl)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)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20ClF2N3O4S/c20-10-4-11(6-24-5-10)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-1-2-12(21)13(22)3-9/h1-7,15-19,25-28H,8,23H2/b14-7-
InChIKeyCKQZOWMZNHCRLL-AUWJEWJLSA-N
MW459.90 g/mol
LogP1.46
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 145128992) has the molecular formula C19H20ClF2N3O4S and a molecular weight of 459.90 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID145128992
Molecular FormulaC19H20ClF2N3O4S
Molecular Weight459.90 g/mol
Exact Mass459.08
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluorophenyl)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)c1ccc(F)c(F)c1
InChIInChI=1S/C19H20ClF2N3O4S/c20-10-4-11(6-24-5-10)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-1-2-12(21)13(22)3-9/h1-7,15-19,25-28H,8,23H2/b14-7-
InChIKeyCKQZOWMZNHCRLL-AUWJEWJLSA-N
XLogP1.46
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluorophenyl)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-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 145128992) is 4-[[(Z)-2-amino-2-(3,4-difluorophenyl)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-difluorophenyl)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-difluorophenyl)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)c1ccc(F)c(F)c1.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is CKQZOWMZNHCRLL-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H20ClF2N3O4S/c20-10-4-11(6-24-5-10)30-19-18(28)16(17(27)15(8-26)29-19)25-7-14(23)9-1-2-12(21)13(22)3-9/h1-7,15-19,25-28H,8,23H2/b14-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 459.90 g/mol, XLogP of 1.46, 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-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 145128992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).