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

C28H30FN7O — CID 50783327

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
SMILESCc1ccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6F)CC5)CC4)nn23)cc1
InChIInChI=1S/C28H30FN7O/c1-20-6-8-21(9-7-20)27-31-30-25-10-11-26(32-36(25)27)34-14-12-22(13-15-34)28(37)35-18-16-33(17-19-35)24-5-3-2-4-23(24)29/h2-11,22H,12-19H2,1H3
InChIKeyHHRUSXRUXKBZFW-UHFFFAOYSA-N
MW499.59 g/mol
LogP3.80
Rot. Bonds4

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

[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (PubChem CID 50783327) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
PubChem CID50783327
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
SMILESCc1ccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6F)CC5)CC4)nn23)cc1
InChIInChI=1S/C28H30FN7O/c1-20-6-8-21(9-7-20)27-31-30-25-10-11-26(32-36(25)27)34-14-12-22(13-15-34)28(37)35-18-16-33(17-19-35)24-5-3-2-4-23(24)29/h2-11,22H,12-19H2,1H3
InChIKeyHHRUSXRUXKBZFW-UHFFFAOYSA-N
XLogP3.80
TPSA69.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[1-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 47060299
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783216
cyclopentyl-[4-(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 134802545
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(6-phenylpyridazin-3-yl)piperidin-4-yl]methanone
CID 30866607
cyclopropyl-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]methanone
CID 34228816
cyclopropyl-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,4-diazepan-1-yl]methanone
CID 139027436
[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46326690
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
CID 46326774
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (CID 50783327) is [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is Cc1ccc(-c2nnc3ccc(N4CCC(C(=O)N5CCN(c6ccccc6F)CC5)CC4)nn23)cc1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
The InChIKey is HHRUSXRUXKBZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-20-6-8-21(9-7-20)27-31-30-25-10-11-26(32-36(25)27)34-14-12-22(13-15-34)28(37)35-18-16-33(17-19-35)24-5-3-2-4-23(24)29/h2-11,22H,12-19H2,1H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone has a molecular weight of 499.59 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 50783327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).