N-[2-[[2-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

C27H27F3N8O2 — CID 10152940

About N-[2-[[2-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 10152940) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-[2-[[2-phenyl-6-[4-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide
• PubChem CID: 10152940
• Molecular Formula: C27H27F3N8O2
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.22
• IUPAC Name: N-[2-[[2-phenyl-6-[4-[5-(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(c4ccc(C(F)(F)F)cn4)CC3)cc12
• InChI: InChI=1S/C27H27F3N8O2/c1-17(39)31-9-10-32-24-20-15-21(34-25(20)36-23(35-24)18-5-3-2-4-6-18)26(40)38-13-11-37(12-14-38)22-8-7-19(16-33-22)27(28,29)30/h2-8,15-16H,9-14H2,1H3,(H,31,39)(H2,32,34,35,36)
• InChIKey: WOUIHJARWVFLGI-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-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide (CID 10152940) is N-[2-[[2-phenyl-6-[4-[5-(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-[5-(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-[5-(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(c4ccc(C(F)(F)F)cn4)CC3)cc12.

What is the InChIKey of N-[2-[[2-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

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

What are the key properties of N-[2-[[2-phenyl-6-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide?

N-[2-[[2-phenyl-6-[4-[5-(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-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 10152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).