N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C26H35N7O — CID 92889443

IUPACN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C26H35N7O/c1-20-8-5-6-16-31(20)17-7-15-27-26(34)22-13-18-32(19-14-22)24-12-11-23-28-29-25(33(23)30-24)21-9-3-2-4-10-21/h2-4,9-12,20,22H,5-8,13-19H2,1H3,(H,27,34)/t20-/m0/s1
InChIKeyWBXLTYLOYNHVIL-FQEVSTJZSA-N
MW461.61 g/mol
LogP3.39
Rot. Bonds7

About N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 92889443) has the molecular formula C26H35N7O and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID92889443
Molecular FormulaC26H35N7O
Molecular Weight461.61 g/mol
Exact Mass461.29
IUPAC NameN-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESC[C@H]1CCCCN1CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C26H35N7O/c1-20-8-5-6-16-31(20)17-7-15-27-26(34)22-13-18-32(19-14-22)24-12-11-23-28-29-25(33(23)30-24)21-9-3-2-4-10-21/h2-4,9-12,20,22H,5-8,13-19H2,1H3,(H,27,34)/t20-/m0/s1
InChIKeyWBXLTYLOYNHVIL-FQEVSTJZSA-N
XLogP3.39
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 52898495
N-[2-(diethylamino)ethyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 50783320
1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 52897739
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 53038507
N-[3-(2-methylpiperidin-1-yl)propyl]-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384778
[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
N-(2-methoxyethyl)-1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783079
N-[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrrolidin-3-yl]cyclopentanecarboxamide
CID 134801769
N-[2-(cyclohexen-1-yl)ethyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783301
N-cycloheptyl-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 46326780
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 92889443) is N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is C[C@H]1CCCCN1CCCNC(=O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is WBXLTYLOYNHVIL-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35N7O/c1-20-8-5-6-16-31(20)17-7-15-27-26(34)22-13-18-32(19-14-22)24-12-11-23-28-29-25(33(23)30-24)21-9-3-2-4-10-21/h2-4,9-12,20,22H,5-8,13-19H2,1H3,(H,27,34)/t20-/m0/s1.
What are the key properties of N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 92889443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).