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

C22H26F2N4O3 — CID 176661233

IUPAC4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCC.CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C14H9N3O3.C6H11F2N.C2H6/c18-8-9-5-10-3-4-17(13(10)16-6-9)12-2-1-11(7-15-12)14(19)20;1-9-4-2-6(7,8)3-5-9;1-2/h1-8H,(H,19,20);2-5H2,1H3;1-2H3
InChIKeyAAKARCPIVLFCQY-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.30
Rot. Bonds3

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

4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid (PubChem CID 176661233) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
PubChem CID176661233
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC Name4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
SMILESCC.CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C14H9N3O3.C6H11F2N.C2H6/c18-8-9-5-10-3-4-17(13(10)16-6-9)12-2-1-11(7-15-12)14(19)20;1-9-4-2-6(7,8)3-5-9;1-2/h1-8H,(H,19,20);2-5H2,1H3;1-2H3
InChIKeyAAKARCPIVLFCQY-UHFFFAOYSA-N
XLogP4.30
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 163260929
N-ethyl-6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxamide
CID 156811131
4,4-difluoro-1-methylpiperidine;1-[[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 178044015
4,4-difluoro-1-methylpiperidine;1-[[3-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-1,2-dihydropyridine-6-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 176715838
4,4-difluoro-1-methylpiperidine;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810925
1-(3-chloro-5-formylphenyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;4-methyl-1,4-thiazinane 1-oxide
CID 163261010
4,4-difluoro-1-methylpiperidine;1-[3-(2-formylpyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;methanol
CID 176715768
N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
CID 176715709
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
6-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f]indol-1-yl)pyridine-3-carboxylic acid
CID 102277539
1-[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 177185591
4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 163261140

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid (CID 176661233) is 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid is CC.CN1CCC(F)(F)CC1.O=Cc1cnc2c(ccn2-c2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is AAKARCPIVLFCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O3.C6H11F2N.C2H6/c18-8-9-5-10-3-4-17(13(10)16-6-9)12-2-1-11(7-15-12)14(19)20;1-9-4-2-6(7,8)3-5-9;1-2/h1-8H,(H,19,20);2-5H2,1H3;1-2H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid?
4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 432.47 g/mol, XLogP of 4.30, 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;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 176661233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).