3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine

C12H13F2N3 — CID 169266772

IUPAC3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine
SMILESC#Cc1cnc(C)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H13F2N3/c1-3-10-8-15-9(2)11(16-10)17-6-4-12(13,14)5-7-17/h1,8H,4-7H2,2H3
InChIKeyKIEKDYTUTCYEDM-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.00
Rot. Bonds1

About 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine

3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine (PubChem CID 169266772) has the molecular formula C12H13F2N3 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine
PubChem CID169266772
Molecular FormulaC12H13F2N3
Molecular Weight237.25 g/mol
Exact Mass237.11
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine
SMILESC#Cc1cnc(C)c(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H13F2N3/c1-3-10-8-15-9(2)11(16-10)17-6-4-12(13,14)5-7-17/h1,8H,4-7H2,2H3
InChIKeyKIEKDYTUTCYEDM-UHFFFAOYSA-N
XLogP2.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Modaline
CID 17860
Pyrazine, 2-methyl-3-piperidino-, monohydrochloride
CID 83550
N,N-diethyl-2-[4-(5-methylpyrazin-2-yl)piperazin-1-yl]ethanamine
CID 49778905
N,N-dimethyl-N'-[5-(trifluoromethyl)pyrazin-2-yl]methanimidamide
CID 164682790
N,N-dimethyl-N'-[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]methanimidamide
CID 164683015
N'-[3,5-bis(trifluoromethyl)pyrazin-2-yl]-N,N-dimethylmethanimidamide
CID 164683151
N,N-dimethyl-N'-[6-methyl-5-(trifluoromethyl)pyrazin-2-yl]methanimidamide
CID 164683152
2-Methyl-6-piperidin-1-ylpyrazine
CID 68348554
2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-3-methylpyrazine
CID 125143380
2-Piperazin-1-yl-6-(trifluoromethyl)pyrazine
CID 20290696
2-Piperazin-1-yl-6-(trifluoromethyl)pyrazine;hydrochloride
CID 20361695
2-(Piperazin-1-yl)-5-(trifluoromethyl)pyrazine
CID 46837492

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine (CID 169266772) is 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine is C#Cc1cnc(C)c(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine?
The InChIKey is KIEKDYTUTCYEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3/c1-3-10-8-15-9(2)11(16-10)17-6-4-12(13,14)5-7-17/h1,8H,4-7H2,2H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine?
3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine has a molecular weight of 237.25 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidin-1-yl)-5-ethynyl-2-methylpyrazine is sourced from PubChem (CID 169266772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).