ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate

C29H26F2N4O5 — CID 162747330

About ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate

ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate (PubChem CID 162747330) has the molecular formula C29H26F2N4O5 and a molecular weight of 548.55 g/mol. Its IUPAC name is ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate
• PubChem CID: 162747330
• Molecular Formula: C29H26F2N4O5
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.19
• IUPAC Name: ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate
• SMILES: CCOC(=O)C(F)(F)c1ccc(CC(=O)Nc2cncc(-c3cncc(Oc4ccccc4OCC)c3)n2)cc1
• InChI: InChI=1S/C29H26F2N4O5/c1-3-38-24-7-5-6-8-25(24)40-22-14-20(15-32-16-22)23-17-33-18-26(34-23)35-27(36)13-19-9-11-21(12-10-19)29(30,31)28(37)39-4-2/h5-12,14-18H,3-4,13H2,1-2H3,(H,34,35,36)
• InChIKey: YTSFTYFPHCQVTH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate?

The IUPAC name of ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate (CID 162747330) is ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate.

What is the SMILES notation for ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate?

The canonical SMILES for ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc(CC(=O)Nc2cncc(-c3cncc(Oc4ccccc4OCC)c3)n2)cc1.

What is the InChIKey of ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate?

The InChIKey is YTSFTYFPHCQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O5/c1-3-38-24-7-5-6-8-25(24)40-22-14-20(15-32-16-22)23-17-33-18-26(34-23)35-27(36)13-19-9-11-21(12-10-19)29(30,31)28(37)39-4-2/h5-12,14-18H,3-4,13H2,1-2H3,(H,34,35,36).

What are the key properties of ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate?

ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate has a molecular weight of 548.55 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-[[6-[5-(2-ethoxyphenoxy)-3-pyridinyl]pyrazin-2-yl]amino]-2-oxoethyl]phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 162747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).