3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde

C36H33F6N15O — CID 160780879

IUPAC3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cnnc5)C4)n3)cnc2cn1.O=CCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H16F3N9.C18H17F3N6O/c19-18(20,21)14-9-30-13(6-24-16(30)7-23-14)17-22-4-3-15(27-17)28-5-1-2-12(8-28)29-10-25-26-11-29;19-18(20,21)14-11-27-13(8-24-16(27)9-23-14)17-22-5-3-15(25-17)26-6-1-2-12(10-26)4-7-28/h3-4,6-7,9-12H,1-2,5,8H2;3,5,7-9,11-12H,1-2,4,6,10H2
InChIKeySAOCRXKPGWEXMT-UHFFFAOYSA-N
MW805.75 g/mol
LogP5.65
Rot. Bonds7

About 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde

3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde (PubChem CID 160780879) has the molecular formula C36H33F6N15O and a molecular weight of 805.75 g/mol. Its IUPAC name is 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde.

Molecular Properties

Compound Name3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde
PubChem CID160780879
Molecular FormulaC36H33F6N15O
Molecular Weight805.75 g/mol
Exact Mass805.29
IUPAC Name3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cnnc5)C4)n3)cnc2cn1.O=CCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1
InChIInChI=1S/C18H16F3N9.C18H17F3N6O/c19-18(20,21)14-9-30-13(6-24-16(30)7-23-14)17-22-4-3-15(27-17)28-5-1-2-12(8-28)29-10-25-26-11-29;19-18(20,21)14-11-27-13(8-24-16(27)9-23-14)17-22-5-3-15(25-17)26-6-1-2-12(10-26)4-7-28/h3-4,6-7,9-12H,1-2,5,8H2;3,5,7-9,11-12H,1-2,4,6,10H2
InChIKeySAOCRXKPGWEXMT-UHFFFAOYSA-N
XLogP5.65
TPSA166.20 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.75
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde with MolForge

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Related Compounds

3-(4-Chloropyrimidin-2-yl)-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;3-(1,2,4-triazol-4-yl)piperidine;3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde
CID 167533932
2-[1-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde
CID 157388054

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde?
The IUPAC name of 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde (CID 160780879) is 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde.
What is the SMILES notation for 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde?
The canonical SMILES for 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde is FC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cnnc5)C4)n3)cnc2cn1.O=CCC1CCCN(c2ccnc(-c3cnc4cnc(C(F)(F)F)cn34)n2)C1.
What is the InChIKey of 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde?
The InChIKey is SAOCRXKPGWEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N9.C18H17F3N6O/c19-18(20,21)14-9-30-13(6-24-16(30)7-23-14)17-22-4-3-15(27-17)28-5-1-2-12(8-28)29-10-25-26-11-29;19-18(20,21)14-11-27-13(8-24-16(27)9-23-14)17-22-5-3-15(25-17)26-6-1-2-12(10-26)4-7-28/h3-4,6-7,9-12H,1-2,5,8H2;3,5,7-9,11-12H,1-2,4,6,10H2.
What are the key properties of 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde?
3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde has a molecular weight of 805.75 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine;2-[1-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-yl]acetaldehyde is sourced from PubChem (CID 160780879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).