2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile

C19H20BrN3O5 — CID 56837897

IUPAC2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1N
InChIInChI=1S/C19H20BrN3O5/c20-10-3-1-9(2-4-10)12-5-11(23-19(22)13(12)7-21)6-14-16(25)18(27)17(26)15(8-24)28-14/h1-5,14-18,24-27H,6,8H2,(H2,22,23)/t14-,15+,16-,17+,18+/m0/s1
InChIKeyZTYCJDUUANOSOI-IGKNDFSCSA-N
MW450.29 g/mol
LogP0.35
Rot. Bonds4

About 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile

2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile (PubChem CID 56837897) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
PubChem CID56837897
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC Name2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1N
InChIInChI=1S/C19H20BrN3O5/c20-10-3-1-9(2-4-10)12-5-11(23-19(22)13(12)7-21)6-14-16(25)18(27)17(26)15(8-24)28-14/h1-5,14-18,24-27H,6,8H2,(H2,22,23)/t14-,15+,16-,17+,18+/m0/s1
InChIKeyZTYCJDUUANOSOI-IGKNDFSCSA-N
XLogP0.35
TPSA152.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 50.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile (CID 56837897) is 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nc1N.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is ZTYCJDUUANOSOI-IGKNDFSCSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c20-10-3-1-9(2-4-10)12-5-11(23-19(22)13(12)7-21)6-14-16(25)18(27)17(26)15(8-24)28-14/h1-5,14-18,24-27H,6,8H2,(H2,22,23)/t14-,15+,16-,17+,18+/m0/s1.
What are the key properties of 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile?
2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 450.29 g/mol, XLogP of 0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 56837897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).