[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone

C22H25FN8O — CID 90600961

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc(-n3cncn3)nn2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H25FN8O/c23-18-5-1-2-6-19(18)28-10-12-29(13-11-28)22(32)17-4-3-9-30(14-17)20-7-8-21(27-26-20)31-16-24-15-25-31/h1-2,5-8,15-17H,3-4,9-14H2
InChIKeyOJYGUDHEIHWRTR-UHFFFAOYSA-N
MW436.50 g/mol
LogP1.76
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone (PubChem CID 90600961) has the molecular formula C22H25FN8O and a molecular weight of 436.50 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
PubChem CID90600961
Molecular FormulaC22H25FN8O
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
SMILESO=C(C1CCCN(c2ccc(-n3cncn3)nn2)C1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H25FN8O/c23-18-5-1-2-6-19(18)28-10-12-29(13-11-28)22(32)17-4-3-9-30(14-17)20-7-8-21(27-26-20)31-16-24-15-25-31/h1-2,5-8,15-17H,3-4,9-14H2
InChIKeyOJYGUDHEIHWRTR-UHFFFAOYSA-N
XLogP1.76
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

piperidin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600945
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(6-methylpyridazin-3-yl)piperidin-3-yl]methanone
CID 121118403
[4-(4-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601157
(4-cyclobutylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601256
3,4-dihydro-2H-quinolin-1-yl-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90600970
(1-methylpiperidin-3-yl)-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121145994
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 90601308
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone
CID 90601094
[4-(2,3-dichlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600903
N-(4-chloro-2-fluorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carboxamide
CID 90601204
(4-pyrimidin-2-ylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 90600764
methyl 2-[[(3S)-1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
CID 97428784

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone (CID 90600961) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone is O=C(C1CCCN(c2ccc(-n3cncn3)nn2)C1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone?
The InChIKey is OJYGUDHEIHWRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O/c23-18-5-1-2-6-19(18)28-10-12-29(13-11-28)22(32)17-4-3-9-30(14-17)20-7-8-21(27-26-20)31-16-24-15-25-31/h1-2,5-8,15-17H,3-4,9-14H2.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone has a molecular weight of 436.50 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-3-yl]methanone is sourced from PubChem (CID 90600961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).