2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

C22H21ClF2N8O3 — CID 162578450

About 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (PubChem CID 162578450) has the molecular formula C22H21ClF2N8O3 and a molecular weight of 518.91 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 162578450
• Molecular Formula: C22H21ClF2N8O3
• Molecular Weight: 518.91 g/mol
• Exact Mass: 518.14
• IUPAC Name: 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O)NCc1ccccc1-n1cncn1
• InChI: InChI=1S/C22H21ClF2N8O3/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-33(17)36)21(35)31(18)11-19(34)27-9-15-5-1-2-6-16(15)32-14-26-13-30-32/h1-7,10,13-14,36H,8-9,11-12H2,(H,27,34)(H,28,29)
• InChIKey: ICWSULDMHAADRG-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 130.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.91
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide (CID 162578450) is 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)C2=CC=CCN2O)c1=O)NCc1ccccc1-n1cncn1.

What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

The InChIKey is ICWSULDMHAADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N8O3/c23-18-10-28-20(29-12-22(24,25)17-7-3-4-8-33(17)36)21(35)31(18)11-19(34)27-9-15-5-1-2-6-16(15)32-14-26-13-30-32/h1-7,10,13-14,36H,8-9,11-12H2,(H,27,34)(H,28,29).

What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide?

2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 518.91 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-3-[[2,2-difluoro-2-(1-hydroxy-2H-pyridin-6-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 162578450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).