2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine

C19H19BrFN5 — CID 169266550

IUPAC2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine
SMILESCc1cc(F)nc(-c2cn(-c3ccc(Br)cc3N3CCCCC3)nn2)c1
InChIInChI=1S/C19H19BrFN5/c1-13-9-15(22-19(21)10-13)16-12-26(24-23-16)17-6-5-14(20)11-18(17)25-7-3-2-4-8-25/h5-6,9-12H,2-4,7-8H2,1H3
InChIKeyBMQIGMSNEMXATR-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.53
Rot. Bonds3

About 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine

2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine (PubChem CID 169266550) has the molecular formula C19H19BrFN5 and a molecular weight of 416.30 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine.

Molecular Properties

Compound Name2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine
PubChem CID169266550
Molecular FormulaC19H19BrFN5
Molecular Weight416.30 g/mol
Exact Mass415.08
IUPAC Name2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine
SMILESCc1cc(F)nc(-c2cn(-c3ccc(Br)cc3N3CCCCC3)nn2)c1
InChIInChI=1S/C19H19BrFN5/c1-13-9-15(22-19(21)10-13)16-12-26(24-23-16)17-6-5-14(20)11-18(17)25-7-3-2-4-8-25/h5-6,9-12H,2-4,7-8H2,1H3
InChIKeyBMQIGMSNEMXATR-UHFFFAOYSA-N
XLogP4.53
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine?
The IUPAC name of 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine (CID 169266550) is 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine.
What is the SMILES notation for 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine?
The canonical SMILES for 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine is Cc1cc(F)nc(-c2cn(-c3ccc(Br)cc3N3CCCCC3)nn2)c1.
What is the InChIKey of 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine?
The InChIKey is BMQIGMSNEMXATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrFN5/c1-13-9-15(22-19(21)10-13)16-12-26(24-23-16)17-6-5-14(20)11-18(17)25-7-3-2-4-8-25/h5-6,9-12H,2-4,7-8H2,1H3.
What are the key properties of 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine?
2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine has a molecular weight of 416.30 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-piperidin-1-ylphenyl)triazol-4-yl]-6-fluoro-4-methylpyridine is sourced from PubChem (CID 169266550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).