2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate

C32H31F3N6O3 — CID 163261201

About 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate

2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate (PubChem CID 163261201) has the molecular formula C32H31F3N6O3 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
• PubChem CID: 163261201
• Molecular Formula: C32H31F3N6O3
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.24
• IUPAC Name: 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate
• SMILES: CC(=O)OCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H31F3N6O3/c1-21-3-5-25(16-24(21)6-4-23-15-27-19-37-39-30(27)36-18-23)31(43)38-28-8-7-26(29(17-28)32(33,34)35)20-41-11-9-40(10-12-41)13-14-44-22(2)42/h3,5,7-8,15-19H,9-14,20H2,1-2H3,(H,38,43)(H,36,37,39)
• InChIKey: ZYPULYUTEWUQCZ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?

The IUPAC name of 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate (CID 163261201) is 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate.

What is the SMILES notation for 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?

The canonical SMILES for 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate is CC(=O)OCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?

The InChIKey is ZYPULYUTEWUQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O3/c1-21-3-5-25(16-24(21)6-4-23-15-27-19-37-39-30(27)36-18-23)31(43)38-28-8-7-26(29(17-28)32(33,34)35)20-41-11-9-40(10-12-41)13-14-44-22(2)42/h3,5,7-8,15-19H,9-14,20H2,1-2H3,(H,38,43)(H,36,37,39).

What are the key properties of 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate?

2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate has a molecular weight of 604.63 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[4-methyl-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl acetate is sourced from PubChem (CID 163261201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).