[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

C20H21ClN2O5 — CID 9328608

About [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (PubChem CID 9328608) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

Molecular Properties

• Compound Name: [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• PubChem CID: 9328608
• Molecular Formula: C20H21ClN2O5
• Molecular Weight: 404.85 g/mol
• Exact Mass: 404.11
• IUPAC Name: [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
• SMILES: C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(Cl)cn1
• InChI: InChI=1S/C20H21ClN2O5/c1-12(19(25)23-16-8-7-14(21)10-22-16)27-17(24)11-26-15-6-4-5-13-9-20(2,3)28-18(13)15/h4-8,10,12H,9,11H2,1-3H3,(H,22,23,25)/t12-/m1/s1
• InChIKey: WNWXNYNQQFRARH-GFCCVEGCSA-N
• XLogP: 3.40
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.85
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The IUPAC name of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate (CID 9328608) is [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate.

What is the SMILES notation for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The canonical SMILES for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is C[C@@H](OC(=O)COc1cccc2c1OC(C)(C)C2)C(=O)Nc1ccc(Cl)cn1.

What is the InChIKey of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

The InChIKey is WNWXNYNQQFRARH-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-12(19(25)23-16-8-7-14(21)10-22-16)27-17(24)11-26-15-6-4-5-13-9-20(2,3)28-18(13)15/h4-8,10,12H,9,11H2,1-3H3,(H,22,23,25)/t12-/m1/s1.

What are the key properties of [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate?

[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate has a molecular weight of 404.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate is sourced from PubChem (CID 9328608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).