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

C21H18ClF2N9O2 — CID 10228869

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2H-tetrazol-5-yl)phenyl]methyl]acetamide (PubChem CID 10228869) has the molecular formula C21H18ClF2N9O2 and a molecular weight of 501.89 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
• PubChem CID: 10228869
• Molecular Formula: C21H18ClF2N9O2
• Molecular Weight: 501.89 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2H-tetrazol-5-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C21H18ClF2N9O2/c22-16-10-27-19(28-12-21(23,24)15-7-3-4-8-25-15)20(35)33(16)11-17(34)26-9-13-5-1-2-6-14(13)18-29-31-32-30-18/h1-8,10H,9,11-12H2,(H,26,34)(H,27,28)(H,29,30,31,32)
• InChIKey: HVWKPDRACAPPCI-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 143.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.89
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]methyl]acetamide (CID 10228869) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2H-tetrazol-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-(2H-tetrazol-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-(2H-tetrazol-5-yl)phenyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1nn[nH]n1.

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

The InChIKey is HVWKPDRACAPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N9O2/c22-16-10-27-19(28-12-21(23,24)15-7-3-4-8-25-15)20(35)33(16)11-17(34)26-9-13-5-1-2-6-14(13)18-29-31-32-30-18/h1-8,10H,9,11-12H2,(H,26,34)(H,27,28)(H,29,30,31,32).

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(2H-tetrazol-5-yl)phenyl]methyl]acetamide has a molecular weight of 501.89 g/mol, XLogP of 1.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-(2H-tetrazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10228869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).