N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C29H23F4N5O2 — CID 118395441

About N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118395441) has the molecular formula C29H23F4N5O2 and a molecular weight of 549.53 g/mol. Its IUPAC name is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 118395441
• Molecular Formula: C29H23F4N5O2
• Molecular Weight: 549.53 g/mol
• Exact Mass: 549.18
• IUPAC Name: N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
• SMILES: C=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1
• InChI: InChI=1S/C29H23F4N5O2/c1-4-40-17(2)19-10-13-38-25(14-19)34-26(18-8-6-5-7-9-18)27(38)35-28(39)21-15-20(24-11-12-37(3)36-24)22(16-23(21)30)29(31,32)33/h5-16H,2,4H2,1,3H3,(H,35,39)
• InChIKey: FZSYUEWSIPLUGK-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.53
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118395441) is N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is C=C(OCC)c1ccn2c(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)nc2c1.

What is the InChIKey of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is FZSYUEWSIPLUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N5O2/c1-4-40-17(2)19-10-13-38-25(14-19)34-26(18-8-6-5-7-9-18)27(38)35-28(39)21-15-20(24-11-12-37(3)36-24)22(16-23(21)30)29(31,32)33/h5-16H,2,4H2,1,3H3,(H,35,39).

What are the key properties of N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?

N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 549.53 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(1-ethoxyethenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118395441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).