6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C25H29F3N6 — CID 172516783

IUPAC6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCC(C#Cc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C25H29F3N6/c1-32-14-10-19(11-15-32)3-2-18-4-6-20(7-5-18)21-12-16-33(17-13-21)23-9-8-22-29-30-24(25(26,27)28)34(22)31-23/h4-7,19,21H,8-17H2,1H3
InChIKeyCIOSVMIGVMNFCQ-UHFFFAOYSA-N
MW470.54 g/mol
LogP3.98
Rot. Bonds1

About 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 172516783) has the molecular formula C25H29F3N6 and a molecular weight of 470.54 g/mol. Its IUPAC name is 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID172516783
Molecular FormulaC25H29F3N6
Molecular Weight470.54 g/mol
Exact Mass470.24
IUPAC Name6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCN1CCC(C#Cc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIInChI=1S/C25H29F3N6/c1-32-14-10-19(11-15-32)3-2-18-4-6-20(7-5-18)21-12-16-33(17-13-21)23-9-8-22-29-30-24(25(26,27)28)34(22)31-23/h4-7,19,21H,8-17H2,1H3
InChIKeyCIOSVMIGVMNFCQ-UHFFFAOYSA-N
XLogP3.98
TPSA49.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

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Related Compounds

6-[(2,4-Difluorophenyl)methyl]-3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 11716870
(1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 15602722
(1S,5R)-3-[4-(5-benzyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 15602723
(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane;hydrochloride
CID 15602724
(1S,5R)-3-[4-(5-tert-butyl-4-methyl-1,2,4-triazol-3-yl)butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 15602725
3-Methyl-6-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 20296310
3-Methyl-6-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 20296321
1-[4-Methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-4-(trifluoromethyl)piperidine
CID 59216193
2-Bromo-8-methyl-7-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66618886
(1S,5R)-3-[5-(5-cyclohexa-2,4-dien-1-yl-4-methyl-1,2,4-triazol-3-yl)pentyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
CID 70317554
8-[4-(Trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557023
2-Ethynyl-8-[2-methyl-5-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 90181089

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 172516783) is 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CN1CCC(C#Cc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.
What is the InChIKey of 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is CIOSVMIGVMNFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6/c1-32-14-10-19(11-15-32)3-2-18-4-6-20(7-5-18)21-12-16-33(17-13-21)23-9-8-22-29-30-24(25(26,27)28)34(22)31-23/h4-7,19,21H,8-17H2,1H3.
What are the key properties of 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?
6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 470.54 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[2-(1-methylpiperidin-4-yl)ethynyl]phenyl]piperidin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 172516783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).