1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

C24H27F3N8O3 — CID 154982337

About 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (PubChem CID 154982337) has the molecular formula C24H27F3N8O3 and a molecular weight of 532.53 g/mol. Its IUPAC name is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• PubChem CID: 154982337
• Molecular Formula: C24H27F3N8O3
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.22
• IUPAC Name: 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
• SMILES: CNC(=O)c1cn(CC(F)CCc2ccc(NCC(C=O)c3cncc(OC4CC(F)(F)C4)c3)nn2)nn1
• InChI: InChI=1S/C24H27F3N8O3/c1-28-23(37)21-13-35(34-32-21)12-17(25)2-3-18-4-5-22(33-31-18)30-10-16(14-36)15-6-19(11-29-9-15)38-20-7-24(26,27)8-20/h4-6,9,11,13-14,16-17,20H,2-3,7-8,10,12H2,1H3,(H,28,37)(H,30,33)
• InChIKey: FITMLPYYMYYOEW-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 136.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The IUPAC name of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide (CID 154982337) is 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide.

What is the SMILES notation for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The canonical SMILES for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is CNC(=O)c1cn(CC(F)CCc2ccc(NCC(C=O)c3cncc(OC4CC(F)(F)C4)c3)nn2)nn1.

What is the InChIKey of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

The InChIKey is FITMLPYYMYYOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N8O3/c1-28-23(37)21-13-35(34-32-21)12-17(25)2-3-18-4-5-22(33-31-18)30-10-16(14-36)15-6-19(11-29-9-15)38-20-7-24(26,27)8-20/h4-6,9,11,13-14,16-17,20H,2-3,7-8,10,12H2,1H3,(H,28,37)(H,30,33).

What are the key properties of 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide?

1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 2.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[2-[5-(3,3-difluorocyclobutyl)oxy-3-pyridinyl]-3-oxopropyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide is sourced from PubChem (CID 154982337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).