3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile

C21H24BrN3O4 — CID 166941051

IUPAC3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
InChIInChI=1S/C21H24BrN3O4/c22-16-5-15(8-23)6-17(7-16)24-9-13-2-1-3-14(4-13)10-25-11-19(27)21(29)20(28)18(25)12-26/h1-7,18-21,24,26-29H,9-12H2/t18-,19+,20-,21-/m1/s1
InChIKeyAKQJXSMJPSZXQU-PLACYPQZSA-N
MW462.34 g/mol
LogP1.19
Rot. Bonds6

About 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile

3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile (PubChem CID 166941051) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
PubChem CID166941051
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile
SMILESN#Cc1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1
InChIInChI=1S/C21H24BrN3O4/c22-16-5-15(8-23)6-17(7-16)24-9-13-2-1-3-14(4-13)10-25-11-19(27)21(29)20(28)18(25)12-26/h1-7,18-21,24,26-29H,9-12H2/t18-,19+,20-,21-/m1/s1
InChIKeyAKQJXSMJPSZXQU-PLACYPQZSA-N
XLogP1.19
TPSA119.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 51.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The IUPAC name of 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile (CID 166941051) is 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The canonical SMILES for 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile is N#Cc1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1.
What is the InChIKey of 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
The InChIKey is AKQJXSMJPSZXQU-PLACYPQZSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c22-16-5-15(8-23)6-17(7-16)24-9-13-2-1-3-14(4-13)10-25-11-19(27)21(29)20(28)18(25)12-26/h1-7,18-21,24,26-29H,9-12H2/t18-,19+,20-,21-/m1/s1.
What are the key properties of 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile?
3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile has a molecular weight of 462.34 g/mol, XLogP of 1.19, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[3-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]methylamino]benzonitrile is sourced from PubChem (CID 166941051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).