4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol

C19H20F3N3O4S — CID 145129057

IUPAC4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccncc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3N3O4S/c20-11-5-9(6-12(21)15(11)22)13(23)7-25-16-17(27)14(8-26)29-19(18(16)28)30-10-1-3-24-4-2-10/h1-7,14,16-19,25-28H,8,23H2/b13-7-
InChIKeyMIGNCGQWUZVREQ-QPEQYQDCSA-N
MW443.45 g/mol
LogP0.95
Rot. Bonds6

About 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol (PubChem CID 145129057) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol
PubChem CID145129057
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccncc2)C1O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C19H20F3N3O4S/c20-11-5-9(6-12(21)15(11)22)13(23)7-25-16-17(27)14(8-26)29-19(18(16)28)30-10-1-3-24-4-2-10/h1-7,14,16-19,25-28H,8,23H2/b13-7-
InChIKeyMIGNCGQWUZVREQ-QPEQYQDCSA-N
XLogP0.95
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

US10774102, Example 4
CID 122468114
US11377464, Example 4
CID 155657385
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132188517
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-pyridin-3-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132188551
2-(Hydroxymethyl)-6-pyridin-4-ylsulfanyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132201833
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
3-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-5-bromopyridine-2-carbonitrile
CID 134179754
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
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-bromo-3,5-difluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-[(5-methyl-3-pyridinyl)sulfanyl]oxane-3,5-diol
CID 134179782

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol (CID 145129057) is 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol is N/C(=C\NC1C(O)C(CO)OC(Sc2ccncc2)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-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol?
The InChIKey is MIGNCGQWUZVREQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c20-11-5-9(6-12(21)15(11)22)13(23)7-25-16-17(27)14(8-26)29-19(18(16)28)30-10-1-3-24-4-2-10/h1-7,14,16-19,25-28H,8,23H2/b13-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol has a molecular weight of 443.45 g/mol, XLogP of 0.95, 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-(hydroxymethyl)-6-pyridin-4-ylsulfanyloxane-3,5-diol is sourced from PubChem (CID 145129057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).