3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

C23H23F4N7O2 — CID 155834735

IUPAC3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2nnc(C3CCN(Cc4ccc(F)cc4)CC3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN7.C2HF3O2/c1-27-19(8-11-23-27)18-6-7-20-24-25-21(29(20)26-18)16-9-12-28(13-10-16)14-15-2-4-17(22)5-3-15;3-2(4,5)1(6)7/h2-8,11,16H,9-10,12-14H2,1H3;(H,6,7)
InChIKeyXQPLKEKYIDHJHB-UHFFFAOYSA-N
MW505.48 g/mol
LogP3.68
Rot. Bonds4

About 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid

3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (PubChem CID 155834735) has the molecular formula C23H23F4N7O2 and a molecular weight of 505.48 g/mol. Its IUPAC name is 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
PubChem CID155834735
Molecular FormulaC23H23F4N7O2
Molecular Weight505.48 g/mol
Exact Mass505.18
IUPAC Name3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
SMILESCn1nccc1-c1ccc2nnc(C3CCN(Cc4ccc(F)cc4)CC3)n2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22FN7.C2HF3O2/c1-27-19(8-11-23-27)18-6-7-20-24-25-21(29(20)26-18)16-9-12-28(13-10-16)14-15-2-4-17(22)5-3-15;3-2(4,5)1(6)7/h2-8,11,16H,9-10,12-14H2,1H3;(H,6,7)
InChIKeyXQPLKEKYIDHJHB-UHFFFAOYSA-N
XLogP3.68
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-phenyl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155828035
6-(1-methylpyrazol-4-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine;bis(2,2,2-trifluoroacetic acid)
CID 155832901
3-[1-(furan-3-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155845581
3-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid
CID 155836609
6-cyclopropyl-3-[1-[2-(2-methylpyrazol-3-yl)ethyl]piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126911074
5-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910270
5-[[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]-1,2-oxazole
CID 126910725
6-[(4-fluorophenyl)methyl]-1-methyl-3-(pyrrolidin-1-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155841701
4-[2-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]morpholine;2,2,2-trifluoroacetic acid
CID 171695646
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 25022336
4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid (CID 155834735) is 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is Cn1nccc1-c1ccc2nnc(C3CCN(Cc4ccc(F)cc4)CC3)n2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
The InChIKey is XQPLKEKYIDHJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7.C2HF3O2/c1-27-19(8-11-23-27)18-6-7-20-24-25-21(29(20)26-18)16-9-12-28(13-10-16)14-15-2-4-17(22)5-3-15;3-2(4,5)1(6)7/h2-8,11,16H,9-10,12-14H2,1H3;(H,6,7).
What are the key properties of 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid?
3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid has a molecular weight of 505.48 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-(2-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).