N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H29F3N6O — CID 144888698

About N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 144888698) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 144888698
• Molecular Formula: C29H29F3N6O
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#CC4CN=C5C=CC=CN54)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H29F3N6O/c1-2-36-13-15-37(16-14-36)20-23-8-7-22(18-25(23)29(30,31)32)28(39)35-26-17-21(10-11-33-26)6-9-24-19-34-27-5-3-4-12-38(24)27/h3-5,7-8,10-12,17-18,24H,2,13-16,19-20H2,1H3,(H,33,35,39)
• InChIKey: UXHMPEGXYFYUMN-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 64.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 144888698) is N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#CC4CN=C5C=CC=CN54)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UXHMPEGXYFYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-2-36-13-15-37(16-14-36)20-23-8-7-22(18-25(23)29(30,31)32)28(39)35-26-17-21(10-11-33-26)6-9-24-19-34-27-5-3-4-12-38(24)27/h3-5,7-8,10-12,17-18,24H,2,13-16,19-20H2,1H3,(H,33,35,39).

What are the key properties of N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?

N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 144888698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).