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

C37H38Cl2F6N6O6 — CID 157406352

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

ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate (PubChem CID 157406352) has the molecular formula C37H38Cl2F6N6O6 and a molecular weight of 847.64 g/mol. Its IUPAC name is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate
• PubChem CID: 157406352
• Molecular Formula: C37H38Cl2F6N6O6
• Molecular Weight: 847.64 g/mol
• Exact Mass: 846.21
• IUPAC Name: ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate
• SMILES: CCOC(=O)Cc1c(Cl)cnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F.CCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F
• InChI: InChI=1S/C21H23ClF3N3O4.C16H15ClF3N3O2/c1-5-31-16(29)10-13-14(22)11-27-18(17(13)23)28(19(30)32-20(2,3)4)12-21(24,25)15-8-6-7-9-26-15;1-2-25-13(24)7-10-11(17)8-22-15(14(10)18)23-9-16(19,20)12-5-3-4-6-21-12/h6-9,11H,5,10,12H2,1-4H3;3-6,8H,2,7,9H2,1H3,(H,22,23)
• InChIKey: BNTIGAJFFXVYKR-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 145.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.64
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate?

The IUPAC name of ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate (CID 157406352) is ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate.

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

The canonical SMILES for ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate is CCOC(=O)Cc1c(Cl)cnc(N(CC(F)(F)c2ccccn2)C(=O)OC(C)(C)C)c1F.CCOC(=O)Cc1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1F.

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

The InChIKey is BNTIGAJFFXVYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4.C16H15ClF3N3O2/c1-5-31-16(29)10-13-14(22)11-27-18(17(13)23)28(19(30)32-20(2,3)4)12-21(24,25)15-8-6-7-9-26-15;1-2-25-13(24)7-10-11(17)8-22-15(14(10)18)23-9-16(19,20)12-5-3-4-6-21-12/h6-9,11H,5,10,12H2,1-4H3;3-6,8H,2,7,9H2,1H3,(H,22,23).

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

ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-3-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate has a molecular weight of 847.64 g/mol, XLogP of 8.49, 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-fluoro-4-pyridinyl]acetate;ethyl 2-[5-chloro-2-[(2,2-difluoro-2-pyridin-2-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 157406352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).