N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

C31H29F4N5O — CID 24826816

About N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826816) has the molecular formula C31H29F4N5O and a molecular weight of 563.60 g/mol. Its IUPAC name is N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 24826816
• Molecular Formula: C31H29F4N5O
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.23
• IUPAC Name: N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
• InChI: InChI=1S/C31H29F4N5O/c1-22-5-6-24(18-23(22)8-10-27-20-36-29-4-2-3-12-40(27)29)30(41)37-26-9-7-25(28(19-26)31(33,34)35)21-39-16-14-38(13-11-32)15-17-39/h2-7,9,12,18-20H,11,13-17,21H2,1H3,(H,37,41)
• InChIKey: CSMOSYIFOGJHKG-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (CID 24826816) is N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

What is the SMILES notation for N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCF)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12.

What is the InChIKey of N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

The InChIKey is CSMOSYIFOGJHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O/c1-22-5-6-24(18-23(22)8-10-27-20-36-29-4-2-3-12-40(27)29)30(41)37-26-9-7-25(28(19-26)31(33,34)35)21-39-16-14-38(13-11-32)15-17-39/h2-7,9,12,18-20H,11,13-17,21H2,1H3,(H,37,41).

What are the key properties of N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?

N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 563.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).