2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

C27H19ClFN5O2 — CID 4028500

About 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 4028500) has the molecular formula C27H19ClFN5O2 and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 4028500
• Molecular Formula: C27H19ClFN5O2
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2C1=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1
• InChI: InChI=1S/C27H19ClFN5O2/c1-14-17(25-15(2)19(12-31)27(32)34-26(25)18(14)11-30)9-16-7-8-23(20(28)10-16)36-13-24(35)33-22-6-4-3-5-21(22)29/h3-10H,13H2,1-2H3,(H2,32,34)(H,33,35)
• InChIKey: SRWZEBZCFPGEOZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 124.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide (CID 4028500) is 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2C1=Cc1ccc(OCC(=O)Nc2ccccc2F)c(Cl)c1.

What is the InChIKey of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is SRWZEBZCFPGEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN5O2/c1-14-17(25-15(2)19(12-31)27(32)34-26(25)18(14)11-30)9-16-7-8-23(20(28)10-16)36-13-24(35)33-22-6-4-3-5-21(22)29/h3-10H,13H2,1-2H3,(H2,32,34)(H,33,35).

What are the key properties of 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 499.93 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-chlorophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 4028500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).