4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile

C20H19F2N5O — CID 163260884

IUPAC4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile
SMILESCN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=O)cnc32)nc1
InChIInChI=1S/C14H8N4O.C6H11F2N/c15-6-10-1-2-13(16-7-10)18-4-3-12-5-11(9-19)8-17-14(12)18;1-9-4-2-6(7,8)3-5-9/h1-5,7-9H;2-5H2,1H3
InChIKeyCXDRYRNZDOICGW-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.45
Rot. Bonds2

About 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile

4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile (PubChem CID 163260884) has the molecular formula C20H19F2N5O and a molecular weight of 383.40 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile
PubChem CID163260884
Molecular FormulaC20H19F2N5O
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile
SMILESCN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=O)cnc32)nc1
InChIInChI=1S/C14H8N4O.C6H11F2N/c15-6-10-1-2-13(16-7-10)18-4-3-12-5-11(9-19)8-17-14(12)18;1-9-4-2-6(7,8)3-5-9/h1-5,7-9H;2-5H2,1H3
InChIKeyCXDRYRNZDOICGW-UHFFFAOYSA-N
XLogP3.45
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.45
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;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile (CID 163260884) is 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile is CN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=O)cnc32)nc1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile?
The InChIKey is CXDRYRNZDOICGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O.C6H11F2N/c15-6-10-1-2-13(16-7-10)18-4-3-12-5-11(9-19)8-17-14(12)18;1-9-4-2-6(7,8)3-5-9/h1-5,7-9H;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile?
4,4-difluoro-1-methylpiperidine;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile has a molecular weight of 383.40 g/mol, XLogP of 3.45, 2 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;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 163260884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).