4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine

C24H26F2N6O3 — CID 176677737

IUPAC4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
SMILESCN1CCC(F)(F)CC1.CNc1ccno1.O=Cc1cnc2c(ccn2-c2ccc(C=O)nc2)c1
InChIInChI=1S/C14H9N3O2.C6H11F2N.C4H6N2O/c18-8-10-5-11-3-4-17(14(11)16-6-10)13-2-1-12(9-19)15-7-13;1-9-4-2-6(7,8)3-5-9;1-5-4-2-3-6-7-4/h1-9H;2-5H2,1H3;2-3,5H,1H3
InChIKeyKMZBIVGLBYFEKW-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.11
Rot. Bonds4

About 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine

4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine (PubChem CID 176677737) has the molecular formula C24H26F2N6O3 and a molecular weight of 484.51 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
PubChem CID176677737
Molecular FormulaC24H26F2N6O3
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC Name4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine
SMILESCN1CCC(F)(F)CC1.CNc1ccno1.O=Cc1cnc2c(ccn2-c2ccc(C=O)nc2)c1
InChIInChI=1S/C14H9N3O2.C6H11F2N.C4H6N2O/c18-8-10-5-11-3-4-17(14(11)16-6-10)13-2-1-12(9-19)15-7-13;1-9-4-2-6(7,8)3-5-9;1-5-4-2-3-6-7-4/h1-9H;2-5H2,1H3;2-3,5H,1H3
InChIKeyKMZBIVGLBYFEKW-UHFFFAOYSA-N
XLogP4.11
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine (CID 176677737) is 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine is CN1CCC(F)(F)CC1.CNc1ccno1.O=Cc1cnc2c(ccn2-c2ccc(C=O)nc2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine?
The InChIKey is KMZBIVGLBYFEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2.C6H11F2N.C4H6N2O/c18-8-10-5-11-3-4-17(14(11)16-6-10)13-2-1-12(9-19)15-7-13;1-9-4-2-6(7,8)3-5-9;1-5-4-2-3-6-7-4/h1-9H;2-5H2,1H3;2-3,5H,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine?
4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine has a molecular weight of 484.51 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;1-(6-formyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;N-methyl-1,2-oxazol-5-amine is sourced from PubChem (CID 176677737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).