2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

C46H33F4N5O — CID 23537319

About 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide

2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (PubChem CID 23537319) has the molecular formula C46H33F4N5O and a molecular weight of 747.80 g/mol. Its IUPAC name is 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
• PubChem CID: 23537319
• Molecular Formula: C46H33F4N5O
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.26
• IUPAC Name: 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide
• SMILES: O=C(NC1(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F
• InChI: InChI=1S/C46H33F4N5O/c47-40-26-31(16-22-39(40)43(56)53-44(24-25-44)34-18-20-38(21-19-34)46(48,49)50)41-28-51-42-23-17-32(29-54(41)42)33-27-52-55(30-33)45(35-10-4-1-5-11-35,36-12-6-2-7-13-36)37-14-8-3-9-15-37/h1-23,26-30H,24-25H2,(H,53,56)
• InChIKey: JLVILMJKOJVGBD-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 64.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?

The IUPAC name of 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide (CID 23537319) is 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is O=C(NC1(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(-c2cnc3ccc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)cn23)cc1F.

What is the InChIKey of 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?

The InChIKey is JLVILMJKOJVGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33F4N5O/c47-40-26-31(16-22-39(40)43(56)53-44(24-25-44)34-18-20-38(21-19-34)46(48,49)50)41-28-51-42-23-17-32(29-54(41)42)33-27-52-55(30-33)45(35-10-4-1-5-11-35,36-12-6-2-7-13-36)37-14-8-3-9-15-37/h1-23,26-30H,24-25H2,(H,53,56).

What are the key properties of 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide?

2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide has a molecular weight of 747.80 g/mol, XLogP of 10.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-4-[6-(1-tritylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]benzamide is sourced from PubChem (CID 23537319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).