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

C23H22F2N6 — CID 118472719

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

7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 118472719) has the molecular formula C23H22F2N6 and a molecular weight of 420.47 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.

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
• PubChem CID: 118472719
• Molecular Formula: C23H22F2N6
• Molecular Weight: 420.47 g/mol
• Exact Mass: 420.19
• 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
• SMILES: Cc1cc(C2CCCN(Cc3c(F)cc(-c4cccnc4)cc3F)C2)n2ncnc2n1
• InChI: InChI=1S/C23H22F2N6/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/h2,4,6,8-11,14,17H,3,5,7,12-13H2,1H3
• InChIKey: YNSMMETWONIPLC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 59.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.47
LogP ≤ 5	4.15
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?

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 (CID 118472719) is 7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine.

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?

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 is 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?

The InChIKey is YNSMMETWONIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6/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/h2,4,6,8-11,14,17H,3,5,7,12-13H2,1H3.

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?

7-[1-[(2,6-difluoro-4-pyridin-3-ylphenyl)methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 420.47 g/mol, XLogP of 4.15, 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 is sourced from PubChem (CID 118472719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).