4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde

C25H30F2N4O3S — CID 163260772

IUPAC4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde
SMILESCN1CCC(F)(F)CC1.Cc1cccc(-n2ccc3cc(C=O)cnc32)c1.O=CN1CCS(=O)C1
InChIInChI=1S/C15H12N2O.C6H11F2N.C4H7NO2S/c1-11-3-2-4-14(7-11)17-6-5-13-8-12(10-18)9-16-15(13)17;1-9-4-2-6(7,8)3-5-9;6-3-5-1-2-8(7)4-5/h2-10H,1H3;2-5H2,1H3;3H,1-2,4H2
InChIKeyPMLJUTIWDJHRBJ-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.66
Rot. Bonds3

About 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde

4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde (PubChem CID 163260772) has the molecular formula C25H30F2N4O3S and a molecular weight of 504.60 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde
PubChem CID163260772
Molecular FormulaC25H30F2N4O3S
Molecular Weight504.60 g/mol
Exact Mass504.20
IUPAC Name4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde
SMILESCN1CCC(F)(F)CC1.Cc1cccc(-n2ccc3cc(C=O)cnc32)c1.O=CN1CCS(=O)C1
InChIInChI=1S/C15H12N2O.C6H11F2N.C4H7NO2S/c1-11-3-2-4-14(7-11)17-6-5-13-8-12(10-18)9-16-15(13)17;1-9-4-2-6(7,8)3-5-9;6-3-5-1-2-8(7)4-5/h2-10H,1H3;2-5H2,1H3;3H,1-2,4H2
InChIKeyPMLJUTIWDJHRBJ-UHFFFAOYSA-N
XLogP3.66
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde (CID 163260772) is 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde is CN1CCC(F)(F)CC1.Cc1cccc(-n2ccc3cc(C=O)cnc32)c1.O=CN1CCS(=O)C1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde?
The InChIKey is PMLJUTIWDJHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O.C6H11F2N.C4H7NO2S/c1-11-3-2-4-14(7-11)17-6-5-13-8-12(10-18)9-16-15(13)17;1-9-4-2-6(7,8)3-5-9;6-3-5-1-2-8(7)4-5/h2-10H,1H3;2-5H2,1H3;3H,1-2,4H2.
What are the key properties of 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde?
4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde has a molecular weight of 504.60 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-oxo-1,3-thiazolidine-3-carbaldehyde is sourced from PubChem (CID 163260772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).