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

C21H17Cl2F2N9O2 — CID 10119483

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (PubChem CID 10119483) has the molecular formula C21H17Cl2F2N9O2 and a molecular weight of 536.33 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(tetrazol-1-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
• PubChem CID: 10119483
• Molecular Formula: C21H17Cl2F2N9O2
• Molecular Weight: 536.33 g/mol
• Exact Mass: 535.09
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
• SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1
• InChI: InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
• InChIKey: SCQMYOOYDWQZPC-UHFFFAOYSA-N
• XLogP: 2.44
• 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	536.33
LogP ≤ 5	2.44
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-[[5-chloro-2-(tetrazol-1-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide (CID 10119483) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(tetrazol-1-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-[[5-chloro-2-(tetrazol-1-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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cc(Cl)ccc1-n1cnnn1.

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

The InChIKey is SCQMYOOYDWQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide?

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide has a molecular weight of 536.33 g/mol, XLogP of 2.44, 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-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10119483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).