N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide

C28H22F4N4O2 — CID 147370985

About N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide

N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide (PubChem CID 147370985) has the molecular formula C28H22F4N4O2 and a molecular weight of 522.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 147370985
• Molecular Formula: C28H22F4N4O2
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.17
• IUPAC Name: N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
• SMILES: C=N/C=C\C=C(/C)c1c(CO)nc2c(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)cccn12
• InChI: InChI=1S/C28H22F4N4O2/c1-17(5-3-13-33-2)25-24(16-37)35-26-21(6-4-14-36(25)26)18-7-12-23(28(30,31)32)22(15-18)27(38)34-20-10-8-19(29)9-11-20/h3-15,37H,2,16H2,1H3,(H,34,38)/b13-3-,17-5+
• InChIKey: DJCAOBOKUBWZNU-LVZXZXCESA-N
• XLogP: 6.52
• TPSA: 78.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide (CID 147370985) is N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide is C=N/C=C\C=C(/C)c1c(CO)nc2c(-c3ccc(C(F)(F)F)c(C(=O)Nc4ccc(F)cc4)c3)cccn12.

What is the InChIKey of N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is DJCAOBOKUBWZNU-LVZXZXCESA-N. The full InChI is InChI=1S/C28H22F4N4O2/c1-17(5-3-13-33-2)25-24(16-37)35-26-21(6-4-14-36(25)26)18-7-12-23(28(30,31)32)22(15-18)27(38)34-20-10-8-19(29)9-11-20/h3-15,37H,2,16H2,1H3,(H,34,38)/b13-3-,17-5+.

What are the key properties of N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide?

N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 522.50 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-5-[2-(hydroxymethyl)-3-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]imidazo[1,2-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 147370985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).