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

C18H16F3N9 — CID 139357594

IUPAC3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cncn5)C4)n3)cnc2cn1
InChIInChI=1S/C18H16F3N9/c19-18(20,21)14-9-29-13(6-25-16(29)7-24-14)17-23-4-3-15(27-17)28-5-1-2-12(8-28)30-11-22-10-26-30/h3-4,6-7,9-12H,1-2,5,8H2
InChIKeyPBZMVNUSPVOCMT-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.64
Rot. Bonds3

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

3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (PubChem CID 139357594) has the molecular formula C18H16F3N9 and a molecular weight of 415.38 g/mol. Its IUPAC name is 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
PubChem CID139357594
Molecular FormulaC18H16F3N9
Molecular Weight415.38 g/mol
Exact Mass415.15
IUPAC Name3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine
SMILESFC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cncn5)C4)n3)cnc2cn1
InChIInChI=1S/C18H16F3N9/c19-18(20,21)14-9-29-13(6-25-16(29)7-24-14)17-23-4-3-15(27-17)28-5-1-2-12(8-28)30-11-22-10-26-30/h3-4,6-7,9-12H,1-2,5,8H2
InChIKeyPBZMVNUSPVOCMT-UHFFFAOYSA-N
XLogP2.64
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 89720115
7-(2-Methylimidazol-1-yl)-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 53183292
4-[(2S,4S)-4-fluoro-2-[(imidazo[1,2-a]pyrazin-3-ylmethylamino)methyl]pyrrolidin-1-yl]-N,N-dimethylpyrimidin-2-amine
CID 129001893
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979602
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979605
(4R)-5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979953
5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979954
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499624
(4S)-4-ethyl-7-imidazol-1-yl-1-methyl-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 68094906
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[5-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 69615509
(4R)-7-imidazol-1-yl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 87223340

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The IUPAC name of 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine (CID 139357594) is 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The canonical SMILES for 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is FC(F)(F)c1cn2c(-c3nccc(N4CCCC(n5cncn5)C4)n3)cnc2cn1.
What is the InChIKey of 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
The InChIKey is PBZMVNUSPVOCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N9/c19-18(20,21)14-9-29-13(6-25-16(29)7-24-14)17-23-4-3-15(27-17)28-5-1-2-12(8-28)30-11-22-10-26-30/h3-4,6-7,9-12H,1-2,5,8H2.
What are the key properties of 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine?
3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine has a molecular weight of 415.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyrazine is sourced from PubChem (CID 139357594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).