4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide

C28H21ClFN5O4 — CID 118978479

About 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide (PubChem CID 118978479) has the molecular formula C28H21ClFN5O4 and a molecular weight of 545.96 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide
• PubChem CID: 118978479
• Molecular Formula: C28H21ClFN5O4
• Molecular Weight: 545.96 g/mol
• Exact Mass: 545.13
• IUPAC Name: 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide
• SMILES: COc1cn(C(Cc2ccccn2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N
• InChI: InChI=1S/C28H21ClFN5O4/c1-39-25-15-35(26(36)13-22(25)21-10-17(29)6-5-16(21)14-31)24(12-18-4-2-3-9-33-18)28(38)34-19-7-8-20(27(32)37)23(30)11-19/h2-11,13,15,24H,12H2,1H3,(H2,32,37)(H,34,38)
• InChIKey: CUXHNPIAMZOSRJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 140.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.96
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide?

The IUPAC name of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide (CID 118978479) is 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide.

What is the SMILES notation for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide?

The canonical SMILES for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide is COc1cn(C(Cc2ccccn2)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1C#N.

What is the InChIKey of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide?

The InChIKey is CUXHNPIAMZOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5O4/c1-39-25-15-35(26(36)13-22(25)21-10-17(29)6-5-16(21)14-31)24(12-18-4-2-3-9-33-18)28(38)34-19-7-8-20(27(32)37)23(30)11-19/h2-11,13,15,24H,12H2,1H3,(H2,32,37)(H,34,38).

What are the key properties of 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide?

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide has a molecular weight of 545.96 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-pyridin-2-ylpropanoyl]amino]-2-fluorobenzamide is sourced from PubChem (CID 118978479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).