(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H18F3IN4O3 — CID 171558766

IUPAC(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(CNI)cc2)OC[C@@H]1O
InChIInChI=1S/C17H18F3IN4O3/c18-17(19,20)12-6-22-7-13(24-12)25-14-15(27)11(26)8-28-16(14)10-3-1-9(2-4-10)5-23-21/h1-4,6-7,11,14-16,23,26-27H,5,8H2,(H,24,25)/t11-,14+,15-,16+/m0/s1
InChIKeySSCKPXUCCCEOGE-BJKJVOPESA-N
MW510.25 g/mol
LogP2.21
Rot. Bonds5

About (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558766) has the molecular formula C17H18F3IN4O3 and a molecular weight of 510.25 g/mol. Its IUPAC name is (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558766
Molecular FormulaC17H18F3IN4O3
Molecular Weight510.25 g/mol
Exact Mass510.04
IUPAC Name(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(CNI)cc2)OC[C@@H]1O
InChIInChI=1S/C17H18F3IN4O3/c18-17(19,20)12-6-22-7-13(24-12)25-14-15(27)11(26)8-28-16(14)10-3-1-9(2-4-10)5-23-21/h1-4,6-7,11,14-16,23,26-27H,5,8H2,(H,24,25)/t11-,14+,15-,16+/m0/s1
InChIKeySSCKPXUCCCEOGE-BJKJVOPESA-N
XLogP2.21
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.25
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[4-(5-Aminopyrazin-2-yl)-3-fluorophenyl]-2-(hydroxymethyl)-3-phenylmorpholine-4-carbaldehyde
CID 90320011
[2-Fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-(1-hydroxy-2-methylpropyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrazine-2-carboximidate
CID 91292095
(2R,3R,4R,5R)-2-(4-cyclopentylphenyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166975418
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221512
(2R,3R,4R,5S)-2-(anilinomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221552
(3R,4R,5S)-2-[4-[[3-(cyclobutylmethyl)cyclopentyl]methyl]phenyl]-5-[[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 167221667
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
CID 167221768
(2R,3R,4R,5S)-2-[(N,3-dimethylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221832
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
(3-Piperazin-1-ylpyrazin-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 170161751

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558766) is (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)[C@@H](c2ccc(CNI)cc2)OC[C@@H]1O.
What is the InChIKey of (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is SSCKPXUCCCEOGE-BJKJVOPESA-N. The full InChI is InChI=1S/C17H18F3IN4O3/c18-17(19,20)12-6-22-7-13(24-12)25-14-15(27)11(26)8-28-16(14)10-3-1-9(2-4-10)5-23-21/h1-4,6-7,11,14-16,23,26-27H,5,8H2,(H,24,25)/t11-,14+,15-,16+/m0/s1.
What are the key properties of (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 510.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6R)-6-[4-[(iodoamino)methyl]phenyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).