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

C20H22ClF2N3O4S — CID 134179420

IUPAC4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cc(Cl)ccn3)C2O)cc(F)c1F
InChIInChI=1S/C20H22ClF2N3O4S/c1-9-4-10(5-12(22)16(9)23)13(24)7-26-17-18(28)14(8-27)30-20(19(17)29)31-15-6-11(21)2-3-25-15/h2-7,14,17-20,26-29H,8,24H2,1H3/b13-7-
InChIKeyNCDRSWHSEYCKJE-QPEQYQDCSA-N
MW473.93 g/mol
LogP1.77
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179420) has the molecular formula C20H22ClF2N3O4S and a molecular weight of 473.93 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134179420
Molecular FormulaC20H22ClF2N3O4S
Molecular Weight473.93 g/mol
Exact Mass473.10
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cc(Cl)ccn3)C2O)cc(F)c1F
InChIInChI=1S/C20H22ClF2N3O4S/c1-9-4-10(5-12(22)16(9)23)13(24)7-26-17-18(28)14(8-27)30-20(19(17)29)31-15-6-11(21)2-3-25-15/h2-7,14,17-20,26-29H,8,24H2,1H3/b13-7-
InChIKeyNCDRSWHSEYCKJE-QPEQYQDCSA-N
XLogP1.77
TPSA120.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

US10889610, Example 7
CID 153438766
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-(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-chloro-3,5-difluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134179794
6-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-bromopyridine-3-carbonitrile
CID 134179956
4-[[(Z)-2-amino-2-(5-fluoro-3-pyridinyl)ethenyl]amino]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 134179965
(2R,3R,4S,5R,6R)-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 139581442
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
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-bromo-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 145128887
4-[amino-[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 145128892

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The IUPAC name of 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) is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cc(Cl)ccn3)C2O)cc(F)c1F.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is NCDRSWHSEYCKJE-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H22ClF2N3O4S/c1-9-4-10(5-12(22)16(9)23)13(24)7-26-17-18(28)14(8-27)30-20(19(17)29)31-15-6-11(21)2-3-25-15/h2-7,14,17-20,26-29H,8,24H2,1H3/b13-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol has a molecular weight of 473.93 g/mol, XLogP of 1.77, 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-difluoro-5-methylphenyl)ethenyl]amino]-2-[(4-chloro-2-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).