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

C20H20F2N4O3 — CID 163261007

IUPAC4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C14H9N3O3.C6H11F2N/c18-8-9-3-10-1-2-17(13(10)16-5-9)12-4-11(14(19)20)6-15-7-12;1-9-4-2-6(7,8)3-5-9/h1-8H,(H,19,20);2-5H2,1H3
InChIKeySAIMMMJONLXMME-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.28
Rot. Bonds3

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

4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid (PubChem CID 163261007) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
PubChem CID163261007
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2cncc(C(=O)O)c2)c1
InChIInChI=1S/C14H9N3O3.C6H11F2N/c18-8-9-3-10-1-2-17(13(10)16-5-9)12-4-11(14(19)20)6-15-7-12;1-9-4-2-6(7,8)3-5-9/h1-8H,(H,19,20);2-5H2,1H3
InChIKeySAIMMMJONLXMME-UHFFFAOYSA-N
XLogP3.28
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
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;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid (CID 163261007) is 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid is CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2cncc(C(=O)O)c2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is SAIMMMJONLXMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3.C6H11F2N/c18-8-9-3-10-1-2-17(13(10)16-5-9)12-4-11(14(19)20)6-15-7-12;1-9-4-2-6(7,8)3-5-9/h1-8H,(H,19,20);2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 163261007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).