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

C22H20ClF2N9O2 — CID 10118619

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide
SMILESCn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(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)
InChIKeyQWGWAIUJUFTCSV-UHFFFAOYSA-N
MW515.91 g/mol
LogP2.00
Rot. Bonds9

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide (PubChem CID 10118619) 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-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide
PubChem CID10118619
Molecular FormulaC22H20ClF2N9O2
Molecular Weight515.91 g/mol
Exact Mass515.14
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide
SMILESCn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(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)
InChIKeyQWGWAIUJUFTCSV-UHFFFAOYSA-N
XLogP2.00
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2-[6-Chloro-3-{[2,2-difluoro-2-(1-oxidopyridin-2-YL)ethyl]amino}-2-oxopyrazin-1(2H)-YL]-N-[5-chloro-2-(1H-tetrazol-1-YL)benzyl]acetamide
CID 656916
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
CID 9958229
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-tetrazol-1-yl-benzyl)-acetamide
CID 10117895
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(5-chloro-2-tetrazol-1-yl-benzyl)-acetamide
CID 10119483
CID 10165573
CID 10165573
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 10207236
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-tetrazol-1-yl-pyridin-2-ylmethyl)-acetamide
CID 10207343
2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]acetamide
CID 10208026
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxopyrazin-1-yl]acetamide
CID 10208075
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(2-[1,2,3]thiadiazol-4-yl-benzyl)-acetamide
CID 10208076
N-(5-Chloro-2-tetrazol-1-yl-benzyl)-2-[3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 10228870
2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-N-(3-[1,2,4]triazol-1-yl-pyridin-2-ylmethyl)-acetamide
CID 10300692

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-(1-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-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide (CID 10118619) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-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-(1-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-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide is Cn1nnnc1-c1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide?
The InChIKey is QWGWAIUJUFTCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N9O2/c1-33-20(30-31-32-33)15-7-3-2-6-14(15)10-27-18(35)12-34-17(23)11-28-19(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-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-(1-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-(1-methyltetrazol-5-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 10118619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).