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

C24H22F2N6O2 — CID 22980340

IUPAC2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
SMILESCc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1cncc2ccccc12
InChIInChI=1S/C24H22F2N6O2/c1-16-10-30-22(31-15-24(25,26)20-8-4-5-9-28-20)23(34)32(16)14-21(33)29-13-18-12-27-11-17-6-2-3-7-19(17)18/h2-12H,13-15H2,1H3,(H,29,33)(H,30,31)
InChIKeyMCWIRNCYCRXQNY-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.02
Rot. Bonds8

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

2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide (PubChem CID 22980340) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
PubChem CID22980340
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
SMILESCc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1cncc2ccccc12
InChIInChI=1S/C24H22F2N6O2/c1-16-10-30-22(31-15-24(25,26)20-8-4-5-9-28-20)23(34)32(16)14-21(33)29-13-18-12-27-11-17-6-2-3-7-19(17)18/h2-12H,13-15H2,1H3,(H,29,33)(H,30,31)
InChIKeyMCWIRNCYCRXQNY-UHFFFAOYSA-N
XLogP3.02
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.02
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-(isoquinolin-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide (CID 22980340) is 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide is Cc1cnc(NCC(F)(F)c2ccccn2)c(=O)n1CC(=O)NCc1cncc2ccccc12.
What is the InChIKey of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
The InChIKey is MCWIRNCYCRXQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c1-16-10-30-22(31-15-24(25,26)20-8-4-5-9-28-20)23(34)32(16)14-21(33)29-13-18-12-27-11-17-6-2-3-7-19(17)18/h2-12H,13-15H2,1H3,(H,29,33)(H,30,31).
What are the key properties of 2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
2-[3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide has a molecular weight of 464.48 g/mol, XLogP of 3.02, 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-(isoquinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 22980340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).