[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

C20H26N8O3S — CID 43057334

IUPAC[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCn1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CC2)c1
InChIInChI=1S/C20H26N8O3S/c1-24-7-6-17(14-24)32(30,31)27-12-10-26(11-13-27)20(29)16-4-8-25(9-5-16)19-3-2-18-22-21-15-28(18)23-19/h2-3,6-7,14-16H,4-5,8-13H2,1H3
InChIKeyLUYQCQCFVMBKHT-UHFFFAOYSA-N
MW458.55 g/mol
LogP0.21
Rot. Bonds4

About [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone

[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (PubChem CID 43057334) has the molecular formula C20H26N8O3S and a molecular weight of 458.55 g/mol. Its IUPAC name is [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
PubChem CID43057334
Molecular FormulaC20H26N8O3S
Molecular Weight458.55 g/mol
Exact Mass458.18
IUPAC Name[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
SMILESCn1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CC2)c1
InChIInChI=1S/C20H26N8O3S/c1-24-7-6-17(14-24)32(30,31)27-12-10-26(11-13-27)20(29)16-4-8-25(9-5-16)19-3-2-18-22-21-15-28(18)23-19/h2-3,6-7,14-16H,4-5,8-13H2,1H3
InChIKeyLUYQCQCFVMBKHT-UHFFFAOYSA-N
XLogP0.21
TPSA108.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-benzyl-1,4-diazepan-1-yl)-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 30828730
piperidin-3-yl-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 119879754
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 51983158
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
1-[3-[4-(1-methylpyrrol-3-yl)sulfonylpiperazine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166411448
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 55585765
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237
N-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29132243
(2-ethyloxan-3-yl)-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]methanone
CID 128995882
1-[4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 91830679
N-ethyl-N-(2-hydroxyethyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 78856198
N-(3-amino-2,2-dimethylpropyl)-N-methyl-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 119653759

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The IUPAC name of [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone (CID 43057334) is [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The canonical SMILES for [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is Cn1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ccc5nncn5n4)CC3)CC2)c1.
What is the InChIKey of [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
The InChIKey is LUYQCQCFVMBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O3S/c1-24-7-6-17(14-24)32(30,31)27-12-10-26(11-13-27)20(29)16-4-8-25(9-5-16)19-3-2-18-22-21-15-28(18)23-19/h2-3,6-7,14-16H,4-5,8-13H2,1H3.
What are the key properties of [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone?
[4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone has a molecular weight of 458.55 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrrol-3-yl)sulfonylpiperazin-1-yl]-[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 43057334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).