3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C20H20FN7 — CID 124740852

IUPAC3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc([C@@H]2CCCCN2c2ccc3nnc(-c4ccccc4F)n3n2)cn1
InChIInChI=1S/C20H20FN7/c1-26-13-14(12-22-26)17-8-4-5-11-27(17)19-10-9-18-23-24-20(28(18)25-19)15-6-2-3-7-16(15)21/h2-3,6-7,9-10,12-13,17H,4-5,8,11H2,1H3/t17-/m0/s1
InChIKeyVLYBPHWUQBDTHC-KRWDZBQOSA-N
MW377.43 g/mol
LogP3.40
Rot. Bonds3

About 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 124740852) has the molecular formula C20H20FN7 and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID124740852
Molecular FormulaC20H20FN7
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc([C@@H]2CCCCN2c2ccc3nnc(-c4ccccc4F)n3n2)cn1
InChIInChI=1S/C20H20FN7/c1-26-13-14(12-22-26)17-8-4-5-11-27(17)19-10-9-18-23-24-20(28(18)25-19)15-6-2-3-7-16(15)21/h2-3,6-7,9-10,12-13,17H,4-5,8,11H2,1H3/t17-/m0/s1
InChIKeyVLYBPHWUQBDTHC-KRWDZBQOSA-N
XLogP3.40
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-fluorophenyl)-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 47072263
(2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylic acid
CID 122051877
methyl (2R)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]pyrrolidine-2-carboxylate
CID 100653640
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
5-fluoro-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridine
CID 100759611
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
methyl 1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylate
CID 47072276
3-(2-fluorophenyl)-6-[4-(oxolan-2-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 127996193
3-(difluoromethyl)-6-[2-(4-methylphenyl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133429069
methyl 6-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]pyridazine-3-carboxylate
CID 133281007
5-fluoro-2-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-isoquinoline
CID 99715538
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 124740852) is 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc([C@@H]2CCCCN2c2ccc3nnc(-c4ccccc4F)n3n2)cn1.
What is the InChIKey of 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VLYBPHWUQBDTHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20FN7/c1-26-13-14(12-22-26)17-8-4-5-11-27(17)19-10-9-18-23-24-20(28(18)25-19)15-6-2-3-7-16(15)21/h2-3,6-7,9-10,12-13,17H,4-5,8,11H2,1H3/t17-/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 377.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-[(2S)-2-(1-methylpyrazol-4-yl)piperidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 124740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).