(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H25F2NO5 — CID 89261021

IUPAC(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F
InChIInChI=1S/C21H25F2NO5/c1-2-10-3-4-11(17(23)16(10)22)7-13-8-12(5-6-14(13)24)21-20(28)19(27)18(26)15(9-25)29-21/h3-6,8,15,18-21,25-28H,2,7,9,24H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyQVNMYDWMSZZZFF-DXEDAVMJSA-N
MW409.43 g/mol
LogP1.22
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 89261021) has the molecular formula C21H25F2NO5 and a molecular weight of 409.43 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID89261021
Molecular FormulaC21H25F2NO5
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F
InChIInChI=1S/C21H25F2NO5/c1-2-10-3-4-11(17(23)16(10)22)7-13-8-12(5-6-14(13)24)21-20(28)19(27)18(26)15(9-25)29-21/h3-6,8,15,18-21,25-28H,2,7,9,24H2,1H3/t15-,18-,19+,20?,21+/m1/s1
InChIKeyQVNMYDWMSZZZFF-DXEDAVMJSA-N
XLogP1.22
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 89261021) is (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2N)c(F)c1F.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QVNMYDWMSZZZFF-DXEDAVMJSA-N. The full InChI is InChI=1S/C21H25F2NO5/c1-2-10-3-4-11(17(23)16(10)22)7-13-8-12(5-6-14(13)24)21-20(28)19(27)18(26)15(9-25)29-21/h3-6,8,15,18-21,25-28H,2,7,9,24H2,1H3/t15-,18-,19+,20?,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 409.43 g/mol, XLogP of 1.22, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-amino-3-[(4-ethyl-2,3-difluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 89261021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).