N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C22H25FN6O2 — CID 86897727

IUPACN-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C22H25FN6O2/c23-18-3-1-17(2-4-18)22(9-13-31-14-10-22)25-21(30)16-7-11-28(12-8-16)20-6-5-19-26-24-15-29(19)27-20/h1-6,15-16H,7-14H2,(H,25,30)
InChIKeyREXMBFYCNRXFNQ-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.30
Rot. Bonds4

About N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 86897727) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID86897727
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC NameN-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)C1CCN(c2ccc3nncn3n2)CC1
InChIInChI=1S/C22H25FN6O2/c23-18-3-1-17(2-4-18)22(9-13-31-14-10-22)25-21(30)16-7-11-28(12-8-16)20-6-5-19-26-24-15-29(19)27-20/h1-6,15-16H,7-14H2,(H,25,30)
InChIKeyREXMBFYCNRXFNQ-UHFFFAOYSA-N
XLogP2.30
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
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-[[(2R)-oxolan-2-yl]methyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29131621
N-(4-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 35439068
(2R)-3-methyl-2-[[1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbonyl]amino]butanoic acid
CID 119369237
N-(3-chloro-2-methylphenyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134022752
N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 32869701
1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N'-[3-(trifluoromethyl)phenyl]piperidine-4-carbohydrazide
CID 56520282
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 42951483
N'-(2-methylbenzoyl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carbohydrazide
CID 43057127
N-(6-methylheptan-2-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46577267
N-(2,3-dihydro-1H-inden-1-yl)-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 134060258
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 55582989

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 86897727) is N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is O=C(NC1(c2ccc(F)cc2)CCOCC1)C1CCN(c2ccc3nncn3n2)CC1.
What is the InChIKey of N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is REXMBFYCNRXFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c23-18-3-1-17(2-4-18)22(9-13-31-14-10-22)25-21(30)16-7-11-28(12-8-16)20-6-5-19-26-24-15-29(19)27-20/h1-6,15-16H,7-14H2,(H,25,30).
What are the key properties of N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 424.48 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)oxan-4-yl]-1-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 86897727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).