2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide

C22H20ClF2N9O2 — CID 10301422

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide (PubChem CID 10301422) has the molecular formula C22H20ClF2N9O2 and a molecular weight of 515.91 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide
• PubChem CID: 10301422
• Molecular Formula: C22H20ClF2N9O2
• Molecular Weight: 515.91 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide
• SMILES: Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1
• InChI: InChI=1S/C22H20ClF2N9O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29)
• InChIKey: MPLIEAQNAITCJH-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.91
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide?

The IUPAC name of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide (CID 10301422) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide?

The canonical SMILES for 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide is Cn1nnc(-c2ccccc2CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)n1.

What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide?

The InChIKey is MPLIEAQNAITCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N9O2/c1-33-31-19(30-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-20(21(34)36)29-13-22(24,25)16-8-4-5-9-26-16/h2-9,11H,10,12-13H2,1H3,(H,27,35)(H,28,29).

What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide?

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide has a molecular weight of 515.91 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2-methyltetrazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10301422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).