N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

C26H22ClF2N7O5 — CID 123492645

About N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 123492645) has the molecular formula C26H22ClF2N7O5 and a molecular weight of 585.96 g/mol. Its IUPAC name is N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
• PubChem CID: 123492645
• Molecular Formula: C26H22ClF2N7O5
• Molecular Weight: 585.96 g/mol
• Exact Mass: 585.13
• IUPAC Name: N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
• SMILES: COc1ncc(C(=O)NC2(C(=O)NCCc3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1
• InChI: InChI=1S/C26H22ClF2N7O5/c1-13-34-22(36-41-13)21-17(6-16(27)7-19(21)29)14-5-18(28)20(31-8-14)3-4-30-24(38)26(11-40-12-26)35-23(37)15-9-32-25(39-2)33-10-15/h5-10H,3-4,11-12H2,1-2H3,(H,30,38)(H,35,37)
• InChIKey: BDMPGROZPPLMGY-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 154.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.96
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The IUPAC name of N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 123492645) is N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NC2(C(=O)NCCc3ncc(-c4cc(Cl)cc(F)c4-c4noc(C)n4)cc3F)COC2)cn1.

What is the InChIKey of N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

The InChIKey is BDMPGROZPPLMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N7O5/c1-13-34-22(36-41-13)21-17(6-16(27)7-19(21)29)14-5-18(28)20(31-8-14)3-4-30-24(38)26(11-40-12-26)35-23(37)15-9-32-25(39-2)33-10-15/h5-10H,3-4,11-12H2,1-2H3,(H,30,38)(H,35,37).

What are the key properties of N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?

N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 585.96 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[5-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethylcarbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 123492645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).