4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

C30H29F3N6O2 — CID 123391823

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (PubChem CID 123391823) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123391823
• Molecular Formula: C30H29F3N6O2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(OC)cn45)ccn3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C30H29F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-5-22(17-26(23)30(31,32)33)29(40)36-27-16-21(10-11-34-27)4-7-24-18-35-28-9-8-25(41-2)20-39(24)28/h5-6,8-11,16-18,20H,3,12-15,19H2,1-2H3,(H,34,36,40)
• InChIKey: ONASZULTICVLHQ-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide (CID 123391823) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3cc(C#Cc4cnc5ccc(OC)cn45)ccn3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ONASZULTICVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-3-37-12-14-38(15-13-37)19-23-6-5-22(17-26(23)30(31,32)33)29(40)36-27-16-21(10-11-34-27)4-7-24-18-35-28-9-8-25(41-2)20-39(24)28/h5-6,8-11,16-18,20H,3,12-15,19H2,1-2H3,(H,34,36,40).

What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide?

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide has a molecular weight of 562.60 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-(6-methoxyimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123391823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).