(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C20H21BrN4O3 — CID 35898713

IUPAC(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc(OC)c1Br
InChIInChI=1S/C20H21BrN4O3/c1-27-15-11-14(12-16(28-2)18(15)21)20(26)24-9-6-13(7-10-24)19-23-22-17-5-3-4-8-25(17)19/h3-5,8,11-13H,6-7,9-10H2,1-2H3
InChIKeyZGDRJEPYVAQNGJ-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.53
Rot. Bonds4

About (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 35898713) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID35898713
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc(OC)c1Br
InChIInChI=1S/C20H21BrN4O3/c1-27-15-11-14(12-16(28-2)18(15)21)20(26)24-9-6-13(7-10-24)19-23-22-17-5-3-4-8-25(17)19/h3-5,8,11-13H,6-7,9-10H2,1-2H3
InChIKeyZGDRJEPYVAQNGJ-UHFFFAOYSA-N
XLogP3.53
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42570360
(3-ethoxy-4-methoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742735
(3,5-dimethylphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31741749
(2,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 31742881
[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 35897336
(4-methoxynaphthalen-1-yl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35898021
(2-chloro-4-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 46576736
(6-methyl-3-pyridinyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35899826
pyridin-3-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 43018368
2-[2-ethoxy-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]phenoxy]-1-piperidin-1-ylethanone
CID 46612910
(4-nitrophenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897188
pyrazin-2-yl-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35897297

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 35898713) is (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCC(c3nnc4ccccn34)CC2)cc(OC)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is ZGDRJEPYVAQNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-27-15-11-14(12-16(28-2)18(15)21)20(26)24-9-6-13(7-10-24)19-23-22-17-5-3-4-8-25(17)19/h3-5,8,11-13H,6-7,9-10H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
(4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 445.32 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 35898713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).