N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide

C23H22ClF2N5O5 — CID 57382878

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide (PubChem CID 57382878) has the molecular formula C23H22ClF2N5O5 and a molecular weight of 521.91 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
• PubChem CID: 57382878
• Molecular Formula: C23H22ClF2N5O5
• Molecular Weight: 521.91 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide
• SMILES: COCC(=O)NC1(C(=O)N[C@H](C)c2ncc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)COC1
• InChI: InChI=1S/C23H22ClF2N5O5/c1-11(28-22(33)23(9-35-10-23)30-18(32)8-34-3)20-17(26)4-13(7-27-20)15-5-14(24)6-16(25)19(15)21-29-12(2)36-31-21/h4-7,11H,8-10H2,1-3H3,(H,28,33)(H,30,32)/t11-/m1/s1
• InChIKey: DLSJJMAFUXUBKX-LLVKDONJSA-N
• XLogP: 2.75
• TPSA: 128.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.91
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide?

The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide (CID 57382878) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide is COCC(=O)NC1(C(=O)N[C@H](C)c2ncc(-c3cc(Cl)cc(F)c3-c3noc(C)n3)cc2F)COC1.

What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide?

The InChIKey is DLSJJMAFUXUBKX-LLVKDONJSA-N. The full InChI is InChI=1S/C23H22ClF2N5O5/c1-11(28-22(33)23(9-35-10-23)30-18(32)8-34-3)20-17(26)4-13(7-27-20)15-5-14(24)6-16(25)19(15)21-29-12(2)36-31-21/h4-7,11H,8-10H2,1-3H3,(H,28,33)(H,30,32)/t11-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide?

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide has a molecular weight of 521.91 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]oxetane-3-carboxamide is sourced from PubChem (CID 57382878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).