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

C25H28F2N4O2 — CID 156811160

IUPAC4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H17N3O2.C6H11F2N/c23-13-14-11-16-7-10-22(18(16)20-12-14)17-5-3-15(4-6-17)19(24)21-8-1-2-9-21;1-9-4-2-6(7,8)3-5-9/h3-7,10-13H,1-2,8-9H2;2-5H2,1H3
InChIKeyZQXKQSPCUNWJOB-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.42
Rot. Bonds3

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

4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 156811160) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID156811160
Molecular FormulaC25H28F2N4O2
Molecular Weight454.52 g/mol
Exact Mass454.22
IUPAC Name4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C19H17N3O2.C6H11F2N/c23-13-14-11-16-7-10-22(18(16)20-12-14)17-5-3-15(4-6-17)19(24)21-8-1-2-9-21;1-9-4-2-6(7,8)3-5-9/h3-7,10-13H,1-2,8-9H2;2-5H2,1H3
InChIKeyZQXKQSPCUNWJOB-UHFFFAOYSA-N
XLogP4.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 156811160) is 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is ZQXKQSPCUNWJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2.C6H11F2N/c23-13-14-11-16-7-10-22(18(16)20-12-14)17-5-3-15(4-6-17)19(24)21-8-1-2-9-21;1-9-4-2-6(7,8)3-5-9/h3-7,10-13H,1-2,8-9H2;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde?
4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 454.52 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;1-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 156811160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).