4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile

C21H20F2N4S — CID 163261140

IUPAC4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESCN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=S)cnc32)cc1
InChIInChI=1S/C15H9N3S.C6H11F2N/c16-8-11-1-3-14(4-2-11)18-6-5-13-7-12(10-19)9-17-15(13)18;1-9-4-2-6(7,8)3-5-9/h1-7,9-10H;2-5H2,1H3
InChIKeyYCCSIHTVXXLFHZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.59
Rot. Bonds2

About 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile

4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile (PubChem CID 163261140) has the molecular formula C21H20F2N4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
PubChem CID163261140
Molecular FormulaC21H20F2N4S
Molecular Weight398.48 g/mol
Exact Mass398.14
IUPAC Name4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile
SMILESCN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=S)cnc32)cc1
InChIInChI=1S/C15H9N3S.C6H11F2N/c16-8-11-1-3-14(4-2-11)18-6-5-13-7-12(10-19)9-17-15(13)18;1-9-4-2-6(7,8)3-5-9/h1-7,9-10H;2-5H2,1H3
InChIKeyYCCSIHTVXXLFHZ-UHFFFAOYSA-N
XLogP4.59
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The IUPAC name of 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile (CID 163261140) is 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile is CN1CCC(F)(F)CC1.N#Cc1ccc(-n2ccc3cc(C=S)cnc32)cc1.
What is the InChIKey of 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
The InChIKey is YCCSIHTVXXLFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3S.C6H11F2N/c16-8-11-1-3-14(4-2-11)18-6-5-13-7-12(10-19)9-17-15(13)18;1-9-4-2-6(7,8)3-5-9/h1-7,9-10H;2-5H2,1H3.
What are the key properties of 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile?
4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile has a molecular weight of 398.48 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methylpiperidine;4-(5-methanethioylpyrrolo[2,3-b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 163261140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).