3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

C23H18F3N5O — CID 87781803

IUPAC3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cccc(N2CCN(c3ncccc3C#Cc3cnccn3)CC2)c1C(F)(F)F
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)21-18(16-32)3-1-5-20(21)30-11-13-31(14-12-30)22-17(4-2-8-29-22)6-7-19-15-27-9-10-28-19/h1-5,8-10,15-16H,11-14H2
InChIKeyXRPZNGHJYCGIAX-UHFFFAOYSA-N
MW437.43 g/mol
LogP3.43
Rot. Bonds3

About 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde

3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 87781803) has the molecular formula C23H18F3N5O and a molecular weight of 437.43 g/mol. Its IUPAC name is 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
PubChem CID87781803
Molecular FormulaC23H18F3N5O
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC Name3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cccc(N2CCN(c3ncccc3C#Cc3cnccn3)CC2)c1C(F)(F)F
InChIInChI=1S/C23H18F3N5O/c24-23(25,26)21-18(16-32)3-1-5-20(21)30-11-13-31(14-12-30)22-17(4-2-8-29-22)6-7-19-15-27-9-10-28-19/h1-5,8-10,15-16H,11-14H2
InChIKeyXRPZNGHJYCGIAX-UHFFFAOYSA-N
XLogP3.43
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 53.43
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 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde (CID 87781803) is 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is O=Cc1cccc(N2CCN(c3ncccc3C#Cc3cnccn3)CC2)c1C(F)(F)F.
What is the InChIKey of 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is XRPZNGHJYCGIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O/c24-23(25,26)21-18(16-32)3-1-5-20(21)30-11-13-31(14-12-30)22-17(4-2-8-29-22)6-7-19-15-27-9-10-28-19/h1-5,8-10,15-16H,11-14H2.
What are the key properties of 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde?
3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 437.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-pyrazin-2-ylethynyl)-2-pyridinyl]piperazin-1-yl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 87781803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).