N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C27H27F3N8O2 — CID 59128504

About N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 59128504) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 59128504
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc12
• InChI: InChI=1S/C27H27F3N8O2/c1-17(39)31-10-11-32-23-19-16-21(34-24(19)36-22(35-23)18-6-3-2-4-7-18)26(40)38-14-12-37(13-15-38)25-20(27(28,29)30)8-5-9-33-25/h2-9,16H,10-15H2,1H3,(H,31,39)(H2,32,34,35,36)
• InChIKey: WWKTYTYKADKTIQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 59128504) is N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(c4ncccc4C(F)(F)F)CC3)cc12.

What is the InChIKey of N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

The InChIKey is WWKTYTYKADKTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17(39)31-10-11-32-23-19-16-21(34-24(19)36-22(35-23)18-6-3-2-4-7-18)26(40)38-14-12-37(13-15-38)25-20(27(28,29)30)8-5-9-33-25/h2-9,16H,10-15H2,1H3,(H,31,39)(H2,32,34,35,36).

What are the key properties of N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 552.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-phenyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 59128504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).