3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde

C56H58F4N10O3 — CID 167539138

About 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde

3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde (PubChem CID 167539138) has the molecular formula C56H58F4N10O3 and a molecular weight of 995.14 g/mol. Its IUPAC name is 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde.

Molecular Properties

• Compound Name: 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde
• PubChem CID: 167539138
• Molecular Formula: C56H58F4N10O3
• Molecular Weight: 995.14 g/mol
• Exact Mass: 994.46
• IUPAC Name: 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde
• SMILES: Cc1cc(C=O)ccn1.Cc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CN(c3cccnc3)CC(F)(F)C2)ccn1.Cn1cc(CNC2CN(c3cccnc3)CC(F)(F)C2)c(=O)c2ccccc21
• InChI: InChI=1S/C28H29F2N5O.C21H22F2N4O.C7H7NO/c1-20-12-21(9-11-32-20)15-34(17-22-16-33(2)26-8-4-3-7-25(26)27(22)36)24-13-28(29,30)19-35(18-24)23-6-5-10-31-14-23;1-26-12-15(20(28)18-6-2-3-7-19(18)26)10-25-16-9-21(22,23)14-27(13-16)17-5-4-8-24-11-17;1-6-4-7(5-9)2-3-8-6/h3-12,14,16,24H,13,15,17-19H2,1-2H3;2-8,11-12,16,25H,9-10,13-14H2,1H3;2-5H,1H3
• InChIKey: AYBSWSGGYORUQQ-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 134.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.14
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde?

The IUPAC name of 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde (CID 167539138) is 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde.

What is the SMILES notation for 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde?

The canonical SMILES for 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde is Cc1cc(C=O)ccn1.Cc1cc(CN(Cc2cn(C)c3ccccc3c2=O)C2CN(c3cccnc3)CC(F)(F)C2)ccn1.Cn1cc(CNC2CN(c3cccnc3)CC(F)(F)C2)c(=O)c2ccccc21.

What is the InChIKey of 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde?

The InChIKey is AYBSWSGGYORUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O.C21H22F2N4O.C7H7NO/c1-20-12-21(9-11-32-20)15-34(17-22-16-33(2)26-8-4-3-7-25(26)27(22)36)24-13-28(29,30)19-35(18-24)23-6-5-10-31-14-23;1-26-12-15(20(28)18-6-2-3-7-19(18)26)10-25-16-9-21(22,23)14-27(13-16)17-5-4-8-24-11-17;1-6-4-7(5-9)2-3-8-6/h3-12,14,16,24H,13,15,17-19H2,1-2H3;2-8,11-12,16,25H,9-10,13-14H2,1H3;2-5H,1H3.

What are the key properties of 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde?

3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde has a molecular weight of 995.14 g/mol, XLogP of 8.69, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)amino]methyl]-1-methylquinolin-4-one;3-[[(5,5-difluoro-1-pyridin-3-ylpiperidin-3-yl)-[(2-methyl-4-pyridinyl)methyl]amino]methyl]-1-methylquinolin-4-one;2-methylpyridine-4-carbaldehyde is sourced from PubChem (CID 167539138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).