4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

C22H27F2N5O2 — CID 156810925

IUPAC4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.CNC=O.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1
InChIInChI=1S/C14H11N3O.C6H11F2N.C2H5NO/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;1-9-4-2-6(7,8)3-5-9;1-3-2-4/h2-9H,1H3;2-5H2,1H3;2H,1H3,(H,3,4)
InChIKeyWARAIRVNVQYINP-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.25
Rot. Bonds3

About 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 156810925) has the molecular formula C22H27F2N5O2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID156810925
Molecular FormulaC22H27F2N5O2
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.CNC=O.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1
InChIInChI=1S/C14H11N3O.C6H11F2N.C2H5NO/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;1-9-4-2-6(7,8)3-5-9;1-3-2-4/h2-9H,1H3;2-5H2,1H3;2H,1H3,(H,3,4)
InChIKeyWARAIRVNVQYINP-UHFFFAOYSA-N
XLogP3.25
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.25
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;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 156810925) is 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is CN1CCC(F)(F)CC1.CNC=O.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is WARAIRVNVQYINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O.C6H11F2N.C2H5NO/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;1-9-4-2-6(7,8)3-5-9;1-3-2-4/h2-9H,1H3;2-5H2,1H3;2H,1H3,(H,3,4).
What are the key properties of 4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 431.49 g/mol, XLogP of 3.25, 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;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 156810925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).