6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one

C21H27N5O — CID 127254735

IUPAC6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCn1cccc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H27N5O/c27-20(9-2-1-4-12-24-13-6-7-14-24)25-16-10-18(11-17-25)21-23-22-19-8-3-5-15-26(19)21/h3,5-8,13-15,18H,1-2,4,9-12,16-17H2
InChIKeyQWNPMRCHAMWLFD-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.50
Rot. Bonds7

About 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one

6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one (PubChem CID 127254735) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one
PubChem CID127254735
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one
SMILESO=C(CCCCCn1cccc1)N1CCC(c2nnc3ccccn23)CC1
InChIInChI=1S/C21H27N5O/c27-20(9-2-1-4-12-24-13-6-7-14-24)25-16-10-18(11-17-25)21-23-22-19-8-3-5-15-26(19)21/h3,5-8,13-15,18H,1-2,4,9-12,16-17H2
InChIKeyQWNPMRCHAMWLFD-UHFFFAOYSA-N
XLogP3.50
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-pyrrol-1-yl-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 128963578
4-thiophen-2-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 31742818
2-[4-oxo-4-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione
CID 46613632
3-(2-methylpyrazol-3-yl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 118790726
4-(2,5-dimethylpyrrol-1-yl)-1-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]butan-1-one
CID 121238837
2-(1-hydroxycyclohexyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 111331645
2-imidazo[1,2-a]pyridin-2-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 86924751
1-[2-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethyl]imidazolidin-2-one
CID 72935222
2-(2-chlorophenyl)sulfanyl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 31742653
3-(3-bromophenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]propan-1-one
CID 55396726
N-benzyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxamide
CID 24664708
2-(3-methylphenyl)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 134813379

Frequently Asked Questions

What is the IUPAC name of 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one?
The IUPAC name of 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one (CID 127254735) is 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one?
The canonical SMILES for 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one is O=C(CCCCCn1cccc1)N1CCC(c2nnc3ccccn23)CC1.
What is the InChIKey of 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one?
The InChIKey is QWNPMRCHAMWLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c27-20(9-2-1-4-12-24-13-6-7-14-24)25-16-10-18(11-17-25)21-23-22-19-8-3-5-15-26(19)21/h3,5-8,13-15,18H,1-2,4,9-12,16-17H2.
What are the key properties of 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one?
6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one has a molecular weight of 365.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrol-1-yl-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 127254735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).