(3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide

C22H19BrFN7O — CID 95342766

About (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide

(3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide (PubChem CID 95342766) has the molecular formula C22H19BrFN7O and a molecular weight of 496.34 g/mol. Its IUPAC name is (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 95342766
• Molecular Formula: C22H19BrFN7O
• Molecular Weight: 496.34 g/mol
• Exact Mass: 495.08
• IUPAC Name: (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1
• InChI: InChI=1S/C22H19BrFN7O/c23-15-7-8-18(25-12-15)26-22(32)14-4-3-11-30(13-14)20-10-9-19-27-28-21(31(19)29-20)16-5-1-2-6-17(16)24/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,26,32)/t14-/m1/s1
• InChIKey: LPIICNGLUWREPN-CQSZACIVSA-N
• XLogP: 3.94
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.34
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (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) is (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is O=C(Nc1ccc(Br)cn1)[C@@H]1CCCN(c2ccc3nnc(-c4ccccc4F)n3n2)C1.

What is the InChIKey of (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?

The InChIKey is LPIICNGLUWREPN-CQSZACIVSA-N. The full InChI is InChI=1S/C22H19BrFN7O/c23-15-7-8-18(25-12-15)26-22(32)14-4-3-11-30(13-14)20-10-9-19-27-28-21(31(19)29-20)16-5-1-2-6-17(16)24/h1-2,5-10,12,14H,3-4,11,13H2,(H,25,26,32)/t14-/m1/s1.

What are the key properties of (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide?

(3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide has a molecular weight of 496.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(5-bromo-2-pyridinyl)-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 95342766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).