4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol

C27H32F2N4O4 — CID 176715768

About 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol

4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol (PubChem CID 176715768) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol.

Molecular Properties

• Compound Name: 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol
• PubChem CID: 176715768
• Molecular Formula: C27H32F2N4O4
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol
• SMILES: CN1CCC(F)(F)CC1.CO.O=Cc1cnc2c(ccn2-c2cccc(C(=O)N3CCCC3C=O)c2)c1
• InChI: InChI=1S/C20H17N3O3.C6H11F2N.CH4O/c24-12-14-9-15-6-8-22(19(15)21-11-14)17-4-1-3-16(10-17)20(26)23-7-2-5-18(23)13-25;1-9-4-2-6(7,8)3-5-9;1-2/h1,3-4,6,8-13,18H,2,5,7H2;2-5H2,1H3;2H,1H3
• InChIKey: FPQQPLOCNAZXFX-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 95.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol?

The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol (CID 176715768) is 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol.

What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol?

The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol is CN1CCC(F)(F)CC1.CO.O=Cc1cnc2c(ccn2-c2cccc(C(=O)N3CCCC3C=O)c2)c1.

What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol?

The InChIKey is FPQQPLOCNAZXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3.C6H11F2N.CH4O/c24-12-14-9-15-6-8-22(19(15)21-11-14)17-4-1-3-16(10-17)20(26)23-7-2-5-18(23)13-25;1-9-4-2-6(7,8)3-5-9;1-2/h1,3-4,6,8-13,18H,2,5,7H2;2-5H2,1H3;2H,1H3.

What are the key properties of 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol?

4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol has a molecular weight of 514.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol is sourced from PubChem (CID 176715768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).