[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

C21H21BrN4O — CID 139006952

IUPAC[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(c2nnc3ccccn23)C1)C1(c2ccccc2Br)CC1
InChIInChI=1S/C21H21BrN4O/c22-17-8-2-1-7-16(17)21(10-11-21)20(27)25-12-5-6-15(14-25)19-24-23-18-9-3-4-13-26(18)19/h1-4,7-9,13,15H,5-6,10-12,14H2
InChIKeyUHORUBATSNDHHO-UHFFFAOYSA-N
MW425.33 g/mol
LogP3.93
Rot. Bonds3

About [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone

[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 139006952) has the molecular formula C21H21BrN4O and a molecular weight of 425.33 g/mol. Its IUPAC name is [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
PubChem CID139006952
Molecular FormulaC21H21BrN4O
Molecular Weight425.33 g/mol
Exact Mass424.09
IUPAC Name[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
SMILESO=C(N1CCCC(c2nnc3ccccn23)C1)C1(c2ccccc2Br)CC1
InChIInChI=1S/C21H21BrN4O/c22-17-8-2-1-7-16(17)21(10-11-21)20(27)25-12-5-6-15(14-25)19-24-23-18-9-3-4-13-26(18)19/h1-4,7-9,13,15H,5-6,10-12,14H2
InChIKeyUHORUBATSNDHHO-UHFFFAOYSA-N
XLogP3.93
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3-fluorophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 138998462
(1-phenylcyclopropyl)-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 33447221
(2-iodophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 42896883
2-hydroxy-2-phenyl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 110881752
propyl 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 126823598
4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
2-[(2S)-oxolan-2-yl]-1-[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 94112786
(3-aminophenyl)-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119837128
N-naphthalen-1-yl-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 17457885
(2S)-2-phenyl-2-phenylsulfanyl-1-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 51926435
(3R)-N-(4-methylpentyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 94030932
[2-(difluoromethoxy)phenyl]-[(3S)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 51929159

Frequently Asked Questions

What is the IUPAC name of [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone (CID 139006952) is [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is O=C(N1CCCC(c2nnc3ccccn23)C1)C1(c2ccccc2Br)CC1.
What is the InChIKey of [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
The InChIKey is UHORUBATSNDHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O/c22-17-8-2-1-7-16(17)21(10-11-21)20(27)25-12-5-6-15(14-25)19-24-23-18-9-3-4-13-26(18)19/h1-4,7-9,13,15H,5-6,10-12,14H2.
What are the key properties of [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone?
[1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 425.33 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bromophenyl)cyclopropyl]-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 139006952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).