2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde

C24H21F2N5O3 — CID 139462740

About 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde

2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde (PubChem CID 139462740) has the molecular formula C24H21F2N5O3 and a molecular weight of 465.46 g/mol. Its IUPAC name is 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde
• PubChem CID: 139462740
• Molecular Formula: C24H21F2N5O3
• Molecular Weight: 465.46 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde
• SMILES: COc1ccc2c(C=O)c(C(=O)N3CC(c4cc(C)nc5ncnn45)CC(F)(F)C3)ccc2c1
• InChI: InChI=1S/C24H21F2N5O3/c1-14-7-21(31-23(29-14)27-13-28-31)16-9-24(25,26)12-30(10-16)22(33)19-5-3-15-8-17(34-2)4-6-18(15)20(19)11-32/h3-8,11,13,16H,9-10,12H2,1-2H3
• InChIKey: ITIIIQAVFCSMIJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde?

The IUPAC name of 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde (CID 139462740) is 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde.

What is the SMILES notation for 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde?

The canonical SMILES for 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde is COc1ccc2c(C=O)c(C(=O)N3CC(c4cc(C)nc5ncnn45)CC(F)(F)C3)ccc2c1.

What is the InChIKey of 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde?

The InChIKey is ITIIIQAVFCSMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5O3/c1-14-7-21(31-23(29-14)27-13-28-31)16-9-24(25,26)12-30(10-16)22(33)19-5-3-15-8-17(34-2)4-6-18(15)20(19)11-32/h3-8,11,13,16H,9-10,12H2,1-2H3.

What are the key properties of 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde?

2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde has a molecular weight of 465.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carbonyl]-6-methoxynaphthalene-1-carbaldehyde is sourced from PubChem (CID 139462740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).