1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide

C26H31ClF2N4O3S — CID 163261010

About 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide

1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide (PubChem CID 163261010) has the molecular formula C26H31ClF2N4O3S and a molecular weight of 553.08 g/mol. Its IUPAC name is 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide.

Molecular Properties

• Compound Name: 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide
• PubChem CID: 163261010
• Molecular Formula: C26H31ClF2N4O3S
• Molecular Weight: 553.08 g/mol
• Exact Mass: 552.18
• IUPAC Name: 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide
• SMILES: CN1CCC(F)(F)CC1.CN1CCS(=O)CC1.O=Cc1cc(Cl)cc(-n2ccc3cc(C=O)cnc32)c1
• InChI: InChI=1S/C15H9ClN2O2.C6H11F2N.C5H11NOS/c16-13-4-10(8-19)5-14(6-13)18-2-1-12-3-11(9-20)7-17-15(12)18;1-9-4-2-6(7,8)3-5-9;1-6-2-4-8(7)5-3-6/h1-9H;2-5H2,1H3;2-5H2,1H3
• InChIKey: SUJOLDKQCWSXEZ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 75.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.08
LogP ≤ 5	4.33
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 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide?

The IUPAC name of 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide (CID 163261010) is 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide.

What is the SMILES notation for 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide?

The canonical SMILES for 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide is CN1CCC(F)(F)CC1.CN1CCS(=O)CC1.O=Cc1cc(Cl)cc(-n2ccc3cc(C=O)cnc32)c1.

What is the InChIKey of 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide?

The InChIKey is SUJOLDKQCWSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O2.C6H11F2N.C5H11NOS/c16-13-4-10(8-19)5-14(6-13)18-2-1-12-3-11(9-20)7-17-15(12)18;1-9-4-2-6(7,8)3-5-9;1-6-2-4-8(7)5-3-6/h1-9H;2-5H2,1H3;2-5H2,1H3.

What are the key properties of 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide?

1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide has a molecular weight of 553.08 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide is sourced from PubChem (CID 163261010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).