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

C20H22ClF2N3O4S — CID 134179775

IUPAC4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1c(F)cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cncc(Cl)c3)C2O)cc1F
InChIInChI=1S/C20H22ClF2N3O4S/c1-9-13(22)2-10(3-14(9)23)15(24)7-26-17-18(28)16(8-27)30-20(19(17)29)31-12-4-11(21)5-25-6-12/h2-7,16-20,26-29H,8,24H2,1H3/b15-7-
InChIKeyAFGJXMURPUVPNA-CHHVJCJISA-N
MW473.93 g/mol
LogP1.77
Rot. Bonds6

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

4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (PubChem CID 134179775) has the molecular formula C20H22ClF2N3O4S and a molecular weight of 473.93 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)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-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
PubChem CID134179775
Molecular FormulaC20H22ClF2N3O4S
Molecular Weight473.93 g/mol
Exact Mass473.10
IUPAC Name4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
SMILESCc1c(F)cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cncc(Cl)c3)C2O)cc1F
InChIInChI=1S/C20H22ClF2N3O4S/c1-9-13(22)2-10(3-14(9)23)15(24)7-26-17-18(28)16(8-27)30-20(19(17)29)31-12-4-11(21)5-25-6-12/h2-7,16-20,26-29H,8,24H2,1H3/b15-7-
InChIKeyAFGJXMURPUVPNA-CHHVJCJISA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10774102, Example 43
CID 122468002
US10889610, Example 16
CID 153438784
US11377464, Example 43
CID 155657401
US10889610, Example 15
CID 156027150
US11447517, Example 28
CID 162699942
US11447517, Example 42
CID 162700042
US11447517, Example 29
CID 162700133
(2R,3R,4S,5R,6R)-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443517
(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-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 132201758
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)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-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol (CID 134179775) is 4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)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-methylphenyl)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-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is Cc1c(F)cc(/C(N)=C/NC2C(O)C(CO)OC(Sc3cncc(Cl)c3)C2O)cc1F.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
The InChIKey is AFGJXMURPUVPNA-CHHVJCJISA-N. The full InChI is InChI=1S/C20H22ClF2N3O4S/c1-9-13(22)2-10(3-14(9)23)15(24)7-26-17-18(28)16(8-27)30-20(19(17)29)31-12-4-11(21)5-25-6-12/h2-7,16-20,26-29H,8,24H2,1H3/b15-7-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-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-(3,5-difluoro-4-methylphenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol is sourced from PubChem (CID 134179775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).