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

C25H24F2N6O2 — CID 22980342

IUPAC2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
SMILESCc1cccc(C(F)(F)CNc2ncc(C)n(CC(=O)NCc3cncc4ccccc34)c2=O)n1
InChIInChI=1S/C25H24F2N6O2/c1-16-6-5-9-21(32-16)25(26,27)15-31-23-24(35)33(17(2)10-30-23)14-22(34)29-13-19-12-28-11-18-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyNHNZZMFQHIGSET-UHFFFAOYSA-N
MW478.50 g/mol
LogP3.32
Rot. Bonds8

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

2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide (PubChem CID 22980342) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
PubChem CID22980342
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide
SMILESCc1cccc(C(F)(F)CNc2ncc(C)n(CC(=O)NCc3cncc4ccccc34)c2=O)n1
InChIInChI=1S/C25H24F2N6O2/c1-16-6-5-9-21(32-16)25(26,27)15-31-23-24(35)33(17(2)10-30-23)14-22(34)29-13-19-12-28-11-18-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyNHNZZMFQHIGSET-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-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
The IUPAC name of 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide (CID 22980342) is 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide is Cc1cccc(C(F)(F)CNc2ncc(C)n(CC(=O)NCc3cncc4ccccc34)c2=O)n1.
What is the InChIKey of 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
The InChIKey is NHNZZMFQHIGSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-16-6-5-9-21(32-16)25(26,27)15-31-23-24(35)33(17(2)10-30-23)14-22(34)29-13-19-12-28-11-18-7-3-4-8-20(18)19/h3-12H,13-15H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of 2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide?
2-[3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)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-(6-methyl-2-pyridinyl)ethyl]amino]-6-methyl-2-oxopyrazin-1-yl]-N-(isoquinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 22980342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).