2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide

C25H24F2N6O2 — CID 22980339

IUPAC2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c2ccccc12
InChIInChI=1S/C25H24F2N6O2/c1-16-11-31-23(32-15-25(26,27)21-9-5-6-10-28-21)24(35)33(16)14-22(34)30-13-18-12-29-17(2)19-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyNPELUUIFRLALKK-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.32
Rot. Bonds8

About 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide

2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide (PubChem CID 22980339) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide
PubChem CID22980339
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide
SMILESCc1ncc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c2ccccc12
InChIInChI=1S/C25H24F2N6O2/c1-16-11-31-23(32-15-25(26,27)21-9-5-6-10-28-21)24(35)33(16)14-22(34)30-13-18-12-29-17(2)19-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyNPELUUIFRLALKK-UHFFFAOYSA-N
XLogP3.32
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide?
The IUPAC name of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide (CID 22980339) is 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide is Cc1ncc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccn3)c2=O)c2ccccc12.
What is the InChIKey of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide?
The InChIKey is NPELUUIFRLALKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-16-11-31-23(32-15-25(26,27)21-9-5-6-10-28-21)24(35)33(16)14-22(34)30-13-18-12-29-17(2)19-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide?
2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide has a molecular weight of 478.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-[(1-methylisoquinolin-4-yl)methyl]acetamide is sourced from PubChem (CID 22980339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).