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

C25H29ClF2N6O2 — CID 70097434

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide
SMILESCC(C)CNCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C25H29ClF2N6O2/c1-17(2)11-29-12-18-7-3-4-8-19(18)13-31-22(35)15-34-21(26)14-32-23(24(34)36)33-16-25(27,28)20-9-5-6-10-30-20/h3-10,14,17,29H,11-13,15-16H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyBKKZZLCLCPMWIN-UHFFFAOYSA-N
MW519.00 g/mol
LogP3.56
Rot. Bonds12

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide (PubChem CID 70097434) has the molecular formula C25H29ClF2N6O2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide
PubChem CID70097434
Molecular FormulaC25H29ClF2N6O2
Molecular Weight519.00 g/mol
Exact Mass518.20
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide
SMILESCC(C)CNCc1ccccc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O
InChIInChI=1S/C25H29ClF2N6O2/c1-17(2)11-29-12-18-7-3-4-8-19(18)13-31-22(35)15-34-21(26)14-32-23(24(34)36)33-16-25(27,28)20-9-5-6-10-30-20/h3-10,14,17,29H,11-13,15-16H2,1-2H3,(H,31,35)(H,32,33)
InChIKeyBKKZZLCLCPMWIN-UHFFFAOYSA-N
XLogP3.56
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.00
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-[(2-methylpropylamino)methyl]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-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide (CID 70097434) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]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-[(2-methylpropylamino)methyl]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-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide is CC(C)CNCc1ccccc1CNC(=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-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide?
The InChIKey is BKKZZLCLCPMWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N6O2/c1-17(2)11-29-12-18-7-3-4-8-19(18)13-31-22(35)15-34-21(26)14-32-23(24(34)36)33-16-25(27,28)20-9-5-6-10-30-20/h3-10,14,17,29H,11-13,15-16H2,1-2H3,(H,31,35)(H,32,33).
What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide has a molecular weight of 519.00 g/mol, XLogP of 3.56, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(2-methylpropylamino)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 70097434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).