ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate

C37H36Cl2F8N6O6 — CID 158063026

About ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate

ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate (PubChem CID 158063026) has the molecular formula C37H36Cl2F8N6O6 and a molecular weight of 883.62 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate
• PubChem CID: 158063026
• Molecular Formula: C37H36Cl2F8N6O6
• Molecular Weight: 883.62 g/mol
• Exact Mass: 882.19
• IUPAC Name: ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1c(F)c(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)nc(F)c1Cl.CCOC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)nc(F)c1Cl
• InChI: InChI=1S/C21H22ClF4N3O4.C16H14ClF4N3O2/c1-5-32-14(30)10-12-15(22)17(24)28-18(16(12)23)29(19(31)33-20(2,3)4)11-21(25,26)13-8-6-7-9-27-13;1-2-26-11(25)7-9-12(17)14(19)24-15(13(9)18)23-8-16(20,21)10-5-3-4-6-22-10/h6-9H,5,10-11H2,1-4H3;3-6H,2,7-8H2,1H3,(H,23,24)
• InChIKey: FKWMVOKKTLBCKL-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 145.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.62
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate (CID 158063026) is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate.

What is the SMILES notation for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate?

The canonical SMILES for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(F)c(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)nc(F)c1Cl.CCOC(=O)Cc1c(F)c(NCC(F)(F)c2ccccn2)nc(F)c1Cl.

What is the InChIKey of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate?

The InChIKey is FKWMVOKKTLBCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4N3O4.C16H14ClF4N3O2/c1-5-32-14(30)10-12-15(22)17(24)28-18(16(12)23)29(19(31)33-20(2,3)4)11-21(25,26)13-8-6-7-9-27-13;1-2-26-11(25)7-9-12(17)14(19)24-15(13(9)18)23-8-16(20,21)10-5-3-4-6-22-10/h6-9H,5,10-11H2,1-4H3;3-6H,2,7-8H2,1H3,(H,23,24).

What are the key properties of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate?

ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate has a molecular weight of 883.62 g/mol, XLogP of 8.77, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3,6-difluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate is sourced from PubChem (CID 158063026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).