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

C22H17ClF5N5O4 — CID 57382747

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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide (PubChem CID 57382747) has the molecular formula C22H17ClF5N5O4 and a molecular weight of 545.85 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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
• PubChem CID: 57382747
• Molecular Formula: C22H17ClF5N5O4
• Molecular Weight: 545.85 g/mol
• Exact Mass: 545.09
• 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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
• SMILES: Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)COC3)c(F)c2)no1
• InChI: InChI=1S/C22H17ClF5N5O4/c1-9(30-19(34)21(7-36-8-21)32-20(35)22(26,27)28)17-15(25)3-11(6-29-17)13-4-12(23)5-14(24)16(13)18-31-10(2)37-33-18/h3-6,9H,7-8H2,1-2H3,(H,30,34)(H,32,35)/t9-/m1/s1
• InChIKey: HOCRRXWEMNJJHV-SECBINFHSA-N
• XLogP: 3.66
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.85
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide (CID 57382747) 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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide is Cc1nc(-c2c(F)cc(Cl)cc2-c2cnc([C@@H](C)NC(=O)C3(NC(=O)C(F)(F)F)COC3)c(F)c2)no1.

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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide?

The InChIKey is HOCRRXWEMNJJHV-SECBINFHSA-N. The full InChI is InChI=1S/C22H17ClF5N5O4/c1-9(30-19(34)21(7-36-8-21)32-20(35)22(26,27)28)17-15(25)3-11(6-29-17)13-4-12(23)5-14(24)16(13)18-31-10(2)37-33-18/h3-6,9H,7-8H2,1-2H3,(H,30,34)(H,32,35)/t9-/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-[(2,2,2-trifluoroacetyl)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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide has a molecular weight of 545.85 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide is sourced from PubChem (CID 57382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).