N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

C20H22ClFN6O2 — CID 147250479

About N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (PubChem CID 147250479) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
• PubChem CID: 147250479
• Molecular Formula: C20H22ClFN6O2
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.15
• IUPAC Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
• SMILES: C[C@H](NC(=O)Cn1nc2c(N3CCCCC3)nccn2c1=O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C20H22ClFN6O2/c1-13(14-5-6-15(21)16(22)11-14)24-17(29)12-28-20(30)27-10-7-23-18(19(27)25-28)26-8-3-2-4-9-26/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H,24,29)/t13-/m0/s1
• InChIKey: CMOZRUUZDGQNCG-ZDUSSCGKSA-N
• XLogP: 2.55
• TPSA: 84.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (CID 147250479) is N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.

What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is C[C@H](NC(=O)Cn1nc2c(N3CCCCC3)nccn2c1=O)c1ccc(Cl)c(F)c1.

What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The InChIKey is CMOZRUUZDGQNCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-13(14-5-6-15(21)16(22)11-14)24-17(29)12-28-20(30)27-10-7-23-18(19(27)25-28)26-8-3-2-4-9-26/h5-7,10-11,13H,2-4,8-9,12H2,1H3,(H,24,29)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide has a molecular weight of 432.89 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-2-(3-oxo-8-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is sourced from PubChem (CID 147250479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).