2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

C21H20BrN7O2 — CID 74221990

IUPAC2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIInChI=1S/C21H20BrN7O2/c1-13-3-4-16(31-20-14(2)15(11-23)7-8-24-20)12-28(13)21(30)17-5-6-18(22)27-19(17)29-25-9-10-26-29/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKBPPQZHPJZSYAJ-CZUORRHYSA-N
MW482.34 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile

2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (PubChem CID 74221990) has the molecular formula C21H20BrN7O2 and a molecular weight of 482.34 g/mol. Its IUPAC name is 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
PubChem CID74221990
Molecular FormulaC21H20BrN7O2
Molecular Weight482.34 g/mol
Exact Mass481.09
IUPAC Name2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile
SMILESCc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIInChI=1S/C21H20BrN7O2/c1-13-3-4-16(31-20-14(2)15(11-23)7-8-24-20)12-28(13)21(30)17-5-6-18(22)27-19(17)29-25-9-10-26-29/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1
InChIKeyKBPPQZHPJZSYAJ-CZUORRHYSA-N
XLogP3.07
TPSA109.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile (CID 74221990) is 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
The InChIKey is KBPPQZHPJZSYAJ-CZUORRHYSA-N. The full InChI is InChI=1S/C21H20BrN7O2/c1-13-3-4-16(31-20-14(2)15(11-23)7-8-24-20)12-28(13)21(30)17-5-6-18(22)27-19(17)29-25-9-10-26-29/h5-10,13,16H,3-4,12H2,1-2H3/t13-,16-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile?
2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile has a molecular weight of 482.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-[6-bromo-2-(triazol-2-yl)pyridine-3-carbonyl]-6-methylpiperidin-3-yl]oxy-3-methylpyridine-4-carbonitrile is sourced from PubChem (CID 74221990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).