4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide

C28H22ClFN4O5 — CID 157098749

About 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (PubChem CID 157098749) has the molecular formula C28H22ClFN4O5 and a molecular weight of 548.96 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
• PubChem CID: 157098749
• Molecular Formula: C28H22ClFN4O5
• Molecular Weight: 548.96 g/mol
• Exact Mass: 548.13
• IUPAC Name: 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide
• SMILES: COc1cn(C(Cc2cc(C)on2)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C28H22ClFN4O5/c1-15-7-19(33-39-15)11-24(25(35)9-16-3-6-20(28(32)37)23(30)8-16)34-14-26(38-2)22(12-27(34)36)21-10-18(29)5-4-17(21)13-31/h3-8,10,12,14,24H,9,11H2,1-2H3,(H2,32,37)
• InChIKey: AFNAOECNNHDYOV-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 141.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.96
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?

The IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide (CID 157098749) is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?

The canonical SMILES for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide is COc1cn(C(Cc2cc(C)on2)C(=O)Cc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?

The InChIKey is AFNAOECNNHDYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN4O5/c1-15-7-19(33-39-15)11-24(25(35)9-16-3-6-20(28(32)37)23(30)8-16)34-14-26(38-2)22(12-27(34)36)21-10-18(29)5-4-17(21)13-31/h3-8,10,12,14,24H,9,11H2,1-2H3,(H2,32,37).

What are the key properties of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide?

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide has a molecular weight of 548.96 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(5-methyl-1,2-oxazol-3-yl)-2-oxobutyl]-2-fluorobenzamide is sourced from PubChem (CID 157098749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).