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

C21H17ClF3N7O2 — CID 59085658

About 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide (PubChem CID 59085658) has the molecular formula C21H17ClF3N7O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
• PubChem CID: 59085658
• Molecular Formula: C21H17ClF3N7O2
• Molecular Weight: 491.86 g/mol
• Exact Mass: 491.11
• IUPAC Name: 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide
• SMILES: O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cnc2[nH]cc(F)c2c1
• InChI: InChI=1S/C21H17ClF3N7O2/c22-16-9-30-19(31-11-21(24,25)15-3-1-2-4-26-15)20(34)32(16)10-17(33)27-6-12-5-13-14(23)8-29-18(13)28-7-12/h1-5,7-9H,6,10-11H2,(H,27,33)(H,28,29)(H,30,31)
• InChIKey: QWYHGZPGHBEVHZ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	2.83
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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide (CID 59085658) is 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide is O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1cnc2[nH]cc(F)c2c1.

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

The InChIKey is QWYHGZPGHBEVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c22-16-9-30-19(31-11-21(24,25)15-3-1-2-4-26-15)20(34)32(16)10-17(33)27-6-12-5-13-14(23)8-29-18(13)28-7-12/h1-5,7-9H,6,10-11H2,(H,27,33)(H,28,29)(H,30,31).

What are the key properties of 2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)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-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide has a molecular weight of 491.86 g/mol, XLogP of 2.83, 8 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-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]acetamide is sourced from PubChem (CID 59085658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).