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

C21H22ClF4N3O4 — CID 23000595

About 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)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate (PubChem CID 23000595) has the molecular formula C21H22ClF4N3O4 and a molecular weight of 491.87 g/mol. Its IUPAC name is 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)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate
• PubChem CID: 23000595
• Molecular Formula: C21H22ClF4N3O4
• Molecular Weight: 491.87 g/mol
• Exact Mass: 491.12
• IUPAC Name: 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
• InChI: InChI=1S/C21H22ClF4N3O4/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/h6-9H,5,10-11H2,1-4H3
• InChIKey: ZGPDCTHLDQOTGI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 81.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.87
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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)-[(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)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate (CID 23000595) is 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)-[(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)-[(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.

What is the InChIKey of 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 ZGPDCTHLDQOTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF4N3O4/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/h6-9H,5,10-11H2,1-4H3.

What are the key properties of 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)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,6-difluoro-4-pyridinyl]acetate has a molecular weight of 491.87 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 23000595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).