4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile

C27H28F2N4OS — CID 156810850

IUPAC4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCN1CCC(F)(F)CC1.CSC(C)(C)C#Cc1cc2cc(C=O)cnc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H17N3OS.C6H11F2N/c1-21(2,26-3)9-8-19-11-17-10-16(14-25)13-23-20(17)24(19)18-6-4-15(12-22)5-7-18;1-9-4-2-6(7,8)3-5-9/h4-7,10-11,13-14H,1-3H3;2-5H2,1H3
InChIKeyLUVRRUITMROEIN-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.55
Rot. Bonds3

About 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile

4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile (PubChem CID 156810850) has the molecular formula C27H28F2N4OS and a molecular weight of 494.61 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
PubChem CID156810850
Molecular FormulaC27H28F2N4OS
Molecular Weight494.61 g/mol
Exact Mass494.20
IUPAC Name4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile
SMILESCN1CCC(F)(F)CC1.CSC(C)(C)C#Cc1cc2cc(C=O)cnc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C21H17N3OS.C6H11F2N/c1-21(2,26-3)9-8-19-11-17-10-16(14-25)13-23-20(17)24(19)18-6-4-15(12-22)5-7-18;1-9-4-2-6(7,8)3-5-9/h4-7,10-11,13-14H,1-3H3;2-5H2,1H3
InChIKeyLUVRRUITMROEIN-UHFFFAOYSA-N
XLogP5.55
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile (CID 156810850) is 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile is CN1CCC(F)(F)CC1.CSC(C)(C)C#Cc1cc2cc(C=O)cnc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
The InChIKey is LUVRRUITMROEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS.C6H11F2N/c1-21(2,26-3)9-8-19-11-17-10-16(14-25)13-23-20(17)24(19)18-6-4-15(12-22)5-7-18;1-9-4-2-6(7,8)3-5-9/h4-7,10-11,13-14H,1-3H3;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile?
4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile has a molecular weight of 494.61 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;4-[5-formyl-2-(3-methyl-3-methylsulfanylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 156810850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).