1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide

C27H33ClF2N4O3S — CID 156810941

About 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide

1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide (PubChem CID 156810941) has the molecular formula C27H33ClF2N4O3S and a molecular weight of 567.10 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide.

Molecular Properties

• Compound Name: 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide
• PubChem CID: 156810941
• Molecular Formula: C27H33ClF2N4O3S
• Molecular Weight: 567.10 g/mol
• Exact Mass: 566.19
• IUPAC Name: 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide
• SMILES: CN1CCC(F)(F)CC1.Cc1cc(Cl)cc(-n2ccc3cc(C=O)cnc32)c1.O=CNC1CCS(=O)CC1
• InChI: InChI=1S/C15H11ClN2O.C6H11F2N.C6H11NO2S/c1-10-4-13(16)7-14(5-10)18-3-2-12-6-11(9-19)8-17-15(12)18;1-9-4-2-6(7,8)3-5-9;8-5-7-6-1-3-10(9)4-2-6/h2-9H,1H3;2-5H2,1H3;5-6H,1-4H2,(H,7,8)
• InChIKey: NDUTTWQMESRCSD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.10
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide?

The IUPAC name of 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide (CID 156810941) is 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide.

What is the SMILES notation for 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide?

The canonical SMILES for 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide is CN1CCC(F)(F)CC1.Cc1cc(Cl)cc(-n2ccc3cc(C=O)cnc32)c1.O=CNC1CCS(=O)CC1.

What is the InChIKey of 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide?

The InChIKey is NDUTTWQMESRCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O.C6H11F2N.C6H11NO2S/c1-10-4-13(16)7-14(5-10)18-3-2-12-6-11(9-19)8-17-15(12)18;1-9-4-2-6(7,8)3-5-9;8-5-7-6-1-3-10(9)4-2-6/h2-9H,1H3;2-5H2,1H3;5-6H,1-4H2,(H,7,8).

What are the key properties of 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide?

1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide has a molecular weight of 567.10 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-5-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;N-(1-oxothian-4-yl)formamide is sourced from PubChem (CID 156810941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).