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

C25H27ClF2N6O2 — CID 10186172

IUPAC2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)methyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1CNC1CCC1
InChIInChI=1S/C25H27ClF2N6O2/c26-21-14-32-23(33-16-25(27,28)20-10-3-4-11-29-20)24(36)34(21)15-22(35)31-13-18-7-2-1-6-17(18)12-30-19-8-5-9-19/h1-4,6-7,10-11,14,19,30H,5,8-9,12-13,15-16H2,(H,31,35)(H,32,33)
InChIKeyOOZHXACYFYHVOW-UHFFFAOYSA-N
MW516.98 g/mol
LogP3.45
Rot. Bonds11

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

2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)methyl]phenyl]methyl]acetamide (PubChem CID 10186172) has the molecular formula C25H27ClF2N6O2 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)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-[(cyclobutylamino)methyl]phenyl]methyl]acetamide
PubChem CID10186172
Molecular FormulaC25H27ClF2N6O2
Molecular Weight516.98 g/mol
Exact Mass516.19
IUPAC Name2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)methyl]phenyl]methyl]acetamide
SMILESO=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1CNC1CCC1
InChIInChI=1S/C25H27ClF2N6O2/c26-21-14-32-23(33-16-25(27,28)20-10-3-4-11-29-20)24(36)34(21)15-22(35)31-13-18-7-2-1-6-17(18)12-30-19-8-5-9-19/h1-4,6-7,10-11,14,19,30H,5,8-9,12-13,15-16H2,(H,31,35)(H,32,33)
InChIKeyOOZHXACYFYHVOW-UHFFFAOYSA-N
XLogP3.45
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 53.45
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-[(cyclobutylamino)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-[(cyclobutylamino)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-[(cyclobutylamino)methyl]phenyl]methyl]acetamide (CID 10186172) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)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-[(cyclobutylamino)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-[(cyclobutylamino)methyl]phenyl]methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1CNC1CCC1.
What is the InChIKey of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)methyl]phenyl]methyl]acetamide?
The InChIKey is OOZHXACYFYHVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF2N6O2/c26-21-14-32-23(33-16-25(27,28)20-10-3-4-11-29-20)24(36)34(21)15-22(35)31-13-18-7-2-1-6-17(18)12-30-19-8-5-9-19/h1-4,6-7,10-11,14,19,30H,5,8-9,12-13,15-16H2,(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-[(cyclobutylamino)methyl]phenyl]methyl]acetamide?
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[[2-[(cyclobutylamino)methyl]phenyl]methyl]acetamide has a molecular weight of 516.98 g/mol, XLogP of 3.45, 11 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-[(cyclobutylamino)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 10186172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).