[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

C21H22FN7O — CID 133384647

IUPAC[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1
InChIInChI=1S/C21H22FN7O/c1-27-12-10-23-21(27)19(30)14-5-4-11-28(13-14)18-9-8-17-24-25-20(29(17)26-18)15-6-2-3-7-16(15)22/h2-3,6-10,12,14,19,30H,4-5,11,13H2,1H3
InChIKeyJXWBUWIHGIVOEG-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.61
Rot. Bonds4

About [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 133384647) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID133384647
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCn1ccnc1C(O)C1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1
InChIInChI=1S/C21H22FN7O/c1-27-12-10-23-21(27)19(30)14-5-4-11-28(13-14)18-9-8-17-24-25-20(29(17)26-18)15-6-2-3-7-16(15)22/h2-3,6-10,12,14,19,30H,4-5,11,13H2,1H3
InChIKeyJXWBUWIHGIVOEG-UHFFFAOYSA-N
XLogP2.61
TPSA84.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1-methylimidazol-2-yl)-(1-pyridin-2-ylpiperidin-3-yl)methanol
CID 133384569
[1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384643
3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
[1-(1-chloroisoquinolin-3-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384424
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
(1-methylimidazol-2-yl)-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]methanol
CID 133384624
[1-(6-bromoquinolin-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 133384397
(3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
CID 95342766
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
4-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine
CID 71879602

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (CID 133384647) is [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is Cn1ccnc1C(O)C1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1.
What is the InChIKey of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is JXWBUWIHGIVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-27-12-10-23-21(27)19(30)14-5-4-11-28(13-14)18-9-8-17-24-25-20(29(17)26-18)15-6-2-3-7-16(15)22/h2-3,6-10,12,14,19,30H,4-5,11,13H2,1H3.
What are the key properties of [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 407.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 133384647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).