4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

C27H29F2N5O2 — CID 177185571

IUPAC4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESCC(C)(O)CCC#Cc1nc2cc(C=O)cnc2n1-c1ccc(C#N)cc1.CN1CCC(F)(F)CC1
InChIInChI=1S/C21H18N4O2.C6H11F2N/c1-21(2,27)10-4-3-5-19-24-18-11-16(14-26)13-23-20(18)25(19)17-8-6-15(12-22)7-9-17;1-9-4-2-6(7,8)3-5-9/h6-9,11,13-14,27H,4,10H2,1-2H3;2-5H2,1H3
InChIKeyWXFMLIBRRKUYCC-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.35
Rot. Bonds4

About 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile

4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 177185571) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
PubChem CID177185571
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
SMILESCC(C)(O)CCC#Cc1nc2cc(C=O)cnc2n1-c1ccc(C#N)cc1.CN1CCC(F)(F)CC1
InChIInChI=1S/C21H18N4O2.C6H11F2N/c1-21(2,27)10-4-3-5-19-24-18-11-16(14-26)13-23-20(18)25(19)17-8-6-15(12-22)7-9-17;1-9-4-2-6(7,8)3-5-9/h6-9,11,13-14,27H,4,10H2,1-2H3;2-5H2,1H3
InChIKeyWXFMLIBRRKUYCC-UHFFFAOYSA-N
XLogP4.35
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
CID 163261140
4-(6-formylimidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 156810789
4,4-difluoro-1-methylpiperidine;3-[[4-(5-formylpyrrolo[2,3-b]pyridin-1-yl)benzoyl]amino]-3-methylbutanoic acid
CID 163260929
4-fluoro-1-methylpiperidine;2-[6-formyl-3-(4-methoxyphenyl)imidazo[4,5-b]pyridin-2-yl]acetonitrile
CID 156811140
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;N-methylformamide;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 156810925
4,4-difluoro-1-methylpiperidine;ethane;6-(5-formylpyrrolo[2,3-b]pyridin-1-yl)pyridine-3-carboxylic acid
CID 176661233
N'-[amino-[5-(5-formylpyrrolo[2,3-b]pyridin-1-yl)-3-pyridinyl]amino]propanimidamide;4,4-difluoro-1-methylpiperidine
CID 176715709
4-[1-(4-cyanophenyl)-5-(4,4-difluoropiperidine-1-carbonyl)pyrrolo[2,3-b]pyridin-2-yl]butanoic acid
CID 175510931
3-[1-(4-cyanophenyl)-5-formylpyrrolo[2,3-b]pyridin-2-yl]propanamide
CID 176661301
4-(2-amino-6-methylimidazo[4,5-b]pyridin-3-yl)benzonitrile
CID 79301752
N-[amino-[5-[5-formyl-2-(3-hydroxybutyl)pyrrolo[2,3-b]pyridin-1-yl]-2-pyridinyl]methylidene]acetamide;4,4-difluoro-1-methylpiperidine
CID 163260858

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 177185571) is 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is CC(C)(O)CCC#Cc1nc2cc(C=O)cnc2n1-c1ccc(C#N)cc1.CN1CCC(F)(F)CC1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
The InChIKey is WXFMLIBRRKUYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2.C6H11F2N/c1-21(2,27)10-4-3-5-19-24-18-11-16(14-26)13-23-20(18)25(19)17-8-6-15(12-22)7-9-17;1-9-4-2-6(7,8)3-5-9/h6-9,11,13-14,27H,4,10H2,1-2H3;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile?
4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 493.56 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;4-[6-formyl-2-(5-hydroxy-5-methylhex-1-ynyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 177185571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).