7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane

C25H28F2N6 — CID 144952124

About 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane

7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane (PubChem CID 144952124) has the molecular formula C25H28F2N6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane.

Molecular Properties

• Compound Name: 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane
• PubChem CID: 144952124
• Molecular Formula: C25H28F2N6
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.23
• IUPAC Name: 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane
• SMILES: CC.Cc1cc(C2CCCN(Cc3c(F)cc(-c4cccnc4)cc3F)C2)n2ncnc2n1
• InChI: InChI=1S/C23H22F2N6.C2H6/c1-15-8-22(31-23(29-15)27-14-28-31)17-5-3-7-30(12-17)13-19-20(24)9-18(10-21(19)25)16-4-2-6-26-11-16;1-2/h2,4,6,8-11,14,17H,3,5,7,12-13H2,1H3;1-2H3
• InChIKey: KBBMXLANWFNZBE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane?

The IUPAC name of 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane (CID 144952124) is 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane.

What is the SMILES notation for 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane?

The canonical SMILES for 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane is CC.Cc1cc(C2CCCN(Cc3c(F)cc(-c4cccnc4)cc3F)C2)n2ncnc2n1.

What is the InChIKey of 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane?

The InChIKey is KBBMXLANWFNZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6.C2H6/c1-15-8-22(31-23(29-15)27-14-28-31)17-5-3-7-30(12-17)13-19-20(24)9-18(10-21(19)25)16-4-2-6-26-11-16;1-2/h2,4,6,8-11,14,17H,3,5,7,12-13H2,1H3;1-2H3.

What are the key properties of 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane?

7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane has a molecular weight of 450.54 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;ethane is sourced from PubChem (CID 144952124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).