1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine

C21H21F2N3O3 — CID 163260880

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
SMILESCN1CCCCC1.O=Cc1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C15H8F2N2O3.C6H13N/c16-15(17)21-12-2-1-11(6-13(12)22-15)19-4-3-10-5-9(8-20)7-18-14(10)19;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3
InChIKeyHNYAUOFKGAAFCS-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.26
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine (PubChem CID 163260880) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
PubChem CID163260880
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine
SMILESCN1CCCCC1.O=Cc1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1
InChIInChI=1S/C15H8F2N2O3.C6H13N/c16-15(17)21-12-2-1-11(6-13(12)22-15)19-4-3-10-5-9(8-20)7-18-14(10)19;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3
InChIKeyHNYAUOFKGAAFCS-UHFFFAOYSA-N
XLogP4.26
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.26
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 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine (CID 163260880) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine is CN1CCCCC1.O=Cc1cnc2c(ccn2-c2ccc3c(c2)OC(F)(F)O3)c1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine?
The InChIKey is HNYAUOFKGAAFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F2N2O3.C6H13N/c16-15(17)21-12-2-1-11(6-13(12)22-15)19-4-3-10-5-9(8-20)7-18-14(10)19;1-7-5-3-2-4-6-7/h1-8H;2-6H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine has a molecular weight of 401.41 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;1-methylpiperidine is sourced from PubChem (CID 163260880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).