2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

C21H19BrN6OS — CID 118167436

IUPAC2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cc(Br)ccc1-n1nccn1
InChIInChI=1S/C21H19BrN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
InChIKeyAAEBOBIGGHDTCH-RHSMWYFYSA-N
MW483.40 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile

2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (PubChem CID 118167436) has the molecular formula C21H19BrN6OS and a molecular weight of 483.40 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
PubChem CID118167436
Molecular FormulaC21H19BrN6OS
Molecular Weight483.40 g/mol
Exact Mass482.05
IUPAC Name2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile
SMILESC[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cc(Br)ccc1-n1nccn1
InChIInChI=1S/C21H19BrN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1
InChIKeyAAEBOBIGGHDTCH-RHSMWYFYSA-N
XLogP4.08
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile (CID 118167436) is 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1cc(Br)ccc1-n1nccn1.
What is the InChIKey of 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
The InChIKey is AAEBOBIGGHDTCH-RHSMWYFYSA-N. The full InChI is InChI=1S/C21H19BrN6OS/c1-14-2-4-17(30-20-10-15(12-23)6-7-24-20)13-27(14)21(29)18-11-16(22)3-5-19(18)28-25-8-9-26-28/h3,5-11,14,17H,2,4,13H2,1H3/t14-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile has a molecular weight of 483.40 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[5-bromo-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 118167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).