2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide

C23H20ClF3N6O3 — CID 59085755

About 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide

2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide (PubChem CID 59085755) has the molecular formula C23H20ClF3N6O3 and a molecular weight of 520.90 g/mol. Its IUPAC name is 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
• PubChem CID: 59085755
• Molecular Formula: C23H20ClF3N6O3
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.12
• IUPAC Name: 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
• SMILES: COc1cccc(C(F)(F)CNc2ncc(Cl)n(CC(=O)NCc3cnc4[nH]cc(F)c4c3)c2=O)c1
• InChI: InChI=1S/C23H20ClF3N6O3/c1-36-15-4-2-3-14(6-15)23(26,27)12-32-21-22(35)33(18(24)10-31-21)11-19(34)28-7-13-5-16-17(25)9-30-20(16)29-8-13/h2-6,8-10H,7,11-12H2,1H3,(H,28,34)(H,29,30)(H,31,32)
• InChIKey: QCFXIMGDUZKZBM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.90
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide?

The IUPAC name of 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide (CID 59085755) is 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide.

What is the SMILES notation for 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide?

The canonical SMILES for 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide is COc1cccc(C(F)(F)CNc2ncc(Cl)n(CC(=O)NCc3cnc4[nH]cc(F)c4c3)c2=O)c1.

What is the InChIKey of 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide?

The InChIKey is QCFXIMGDUZKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O3/c1-36-15-4-2-3-14(6-15)23(26,27)12-32-21-22(35)33(18(24)10-31-21)11-19(34)28-7-13-5-16-17(25)9-30-20(16)29-8-13/h2-6,8-10H,7,11-12H2,1H3,(H,28,34)(H,29,30)(H,31,32).

What are the key properties of 2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide?

2-[6-chloro-3-[[2,2-difluoro-2-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide has a molecular weight of 520.90 g/mol, XLogP of 3.44, 9 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-(3-methoxyphenyl)ethyl]amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide is sourced from PubChem (CID 59085755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).