6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C32H30FN9 — CID 70865124

About 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 70865124) has the molecular formula C32H30FN9 and a molecular weight of 559.65 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 70865124
• Molecular Formula: C32H30FN9
• Molecular Weight: 559.65 g/mol
• Exact Mass: 559.26
• IUPAC Name: 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: Cc1cccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(C)nn6cc5-c5cccc(F)c5)cc4)CC3)n2)n1
• InChI: InChI=1S/C32H30FN9/c1-20-5-3-8-28(34-20)31-37-30(38-39-31)24-13-15-41(16-14-24)18-22-9-11-23(12-10-22)29-27(25-6-4-7-26(33)17-25)19-42-32(36-29)35-21(2)40-42/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,37,38,39)
• InChIKey: GCJCQSSPFSLDDY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 70865124) is 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cccc(-c2n[nH]c(C3CCN(Cc4ccc(-c5nc6nc(C)nn6cc5-c5cccc(F)c5)cc4)CC3)n2)n1.

What is the InChIKey of 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is GCJCQSSPFSLDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN9/c1-20-5-3-8-28(34-20)31-37-30(38-39-31)24-13-15-41(16-14-24)18-22-9-11-23(12-10-22)29-27(25-6-4-7-26(33)17-25)19-42-32(36-29)35-21(2)40-42/h3-12,17,19,24H,13-16,18H2,1-2H3,(H,37,38,39).

What are the key properties of 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 559.65 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-fluorophenyl)-2-methyl-5-[4-[[4-[3-(6-methyl-2-pyridinyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 70865124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).