ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate

C31H38F2N6O6 — CID 152779562

About ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate

ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate (PubChem CID 152779562) has the molecular formula C31H38F2N6O6 and a molecular weight of 628.68 g/mol. Its IUPAC name is ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate
• PubChem CID: 152779562
• Molecular Formula: C31H38F2N6O6
• Molecular Weight: 628.68 g/mol
• Exact Mass: 628.28
• IUPAC Name: ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate
• SMILES: [H]/N=C(\N)c1ccc(O)c(OC2C(F)=C(C3CCN(CC(=O)OCC)CC3)C(F)=C(Oc3cccc(C(=O)N(C)C)c3)N2NC)c1
• InChI: InChI=1S/C31H38F2N6O6/c1-5-43-24(41)17-38-13-11-18(12-14-38)25-26(32)30(44-21-8-6-7-20(15-21)29(42)37(3)4)39(36-2)31(27(25)33)45-23-16-19(28(34)35)9-10-22(23)40/h6-10,15-16,18,31,36,40H,5,11-14,17H2,1-4H3,(H3,34,35)
• InChIKey: CFUQQDUAOIFCJP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 153.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate (CID 152779562) is ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate is [H]/N=C(\N)c1ccc(O)c(OC2C(F)=C(C3CCN(CC(=O)OCC)CC3)C(F)=C(Oc3cccc(C(=O)N(C)C)c3)N2NC)c1.

What is the InChIKey of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate?

The InChIKey is CFUQQDUAOIFCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O6/c1-5-43-24(41)17-38-13-11-18(12-14-38)25-26(32)30(44-21-8-6-7-20(15-21)29(42)37(3)4)39(36-2)31(27(25)33)45-23-16-19(28(34)35)9-10-22(23)40/h6-10,15-16,18,31,36,40H,5,11-14,17H2,1-4H3,(H3,34,35).

What are the key properties of ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate?

ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate has a molecular weight of 628.68 g/mol, XLogP of 3.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-1-(methylamino)-2H-pyridin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 152779562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).