N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C25H24FN7O2 — CID 55893808

IUPACN-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2CCN(c3ccc4nncn4n3)CC2)c1)c1cccc(F)c1
InChIInChI=1S/C25H24FN7O2/c26-20-5-2-4-19(14-20)25(35)29-21-6-1-3-17(13-21)15-27-24(34)18-9-11-32(12-10-18)23-8-7-22-30-28-16-33(22)31-23/h1-8,13-14,16,18H,9-12,15H2,(H,27,34)(H,29,35)
InChIKeyWISQTOHHIWDAJX-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.05
Rot. Bonds6

About N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 55893808) has the molecular formula C25H24FN7O2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID55893808
Molecular FormulaC25H24FN7O2
Molecular Weight473.51 g/mol
Exact Mass473.20
IUPAC NameN-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(Nc1cccc(CNC(=O)C2CCN(c3ccc4nncn4n3)CC2)c1)c1cccc(F)c1
InChIInChI=1S/C25H24FN7O2/c26-20-5-2-4-19(14-20)25(35)29-21-6-1-3-17(13-21)15-27-24(34)18-9-11-32(12-10-18)23-8-7-22-30-28-16-33(22)31-23/h1-8,13-14,16,18H,9-12,15H2,(H,27,34)(H,29,35)
InChIKeyWISQTOHHIWDAJX-UHFFFAOYSA-N
XLogP3.05
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluorophenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29132243
N-[(3-fluorophenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 171473313
1-butylsulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55892915
1-(2,5-dibromophenyl)sulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 167954929
N-(3-phenylpropyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29136292
N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 166179292
3-amino-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119741762
1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 56520282
N-(3-bromo-4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55579434
N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 56518180
N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
CID 106910873
N-[[(2R)-oxolan-2-yl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29131621

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 55893808) is N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is O=C(Nc1cccc(CNC(=O)C2CCN(c3ccc4nncn4n3)CC2)c1)c1cccc(F)c1.
What is the InChIKey of N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is WISQTOHHIWDAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2/c26-20-5-2-4-19(14-20)25(35)29-21-6-1-3-17(13-21)15-27-24(34)18-9-11-32(12-10-18)23-8-7-22-30-28-16-33(22)31-23/h1-8,13-14,16,18H,9-12,15H2,(H,27,34)(H,29,35).
What are the key properties of N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55893808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).