2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide

C22H21F3N8O2 — CID 59414357

About 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide

2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide (PubChem CID 59414357) has the molecular formula C22H21F3N8O2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide
• PubChem CID: 59414357
• Molecular Formula: C22H21F3N8O2
• Molecular Weight: 486.46 g/mol
• Exact Mass: 486.17
• IUPAC Name: 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide
• SMILES: C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C(N)=O)CC1
• InChI: InChI=1S/C22H21F3N8O2/c1-11(12-2-4-33(5-3-12)20(35)18(27)34)31-21-30-8-13(7-26)17(32-21)16-10-29-19-15(16)6-14(9-28-19)22(23,24)25/h6,8-12H,2-5H2,1H3,(H2,27,34)(H,28,29)(H,30,31,32)/t11-/m1/s1
• InChIKey: OXRYPWPKMXWTJK-LLVKDONJSA-N
• XLogP: 2.43
• TPSA: 153.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide?

The IUPAC name of 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide (CID 59414357) is 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide.

What is the SMILES notation for 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide?

The canonical SMILES for 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)C(N)=O)CC1.

What is the InChIKey of 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide?

The InChIKey is OXRYPWPKMXWTJK-LLVKDONJSA-N. The full InChI is InChI=1S/C22H21F3N8O2/c1-11(12-2-4-33(5-3-12)20(35)18(27)34)31-21-30-8-13(7-26)17(32-21)16-10-29-19-15(16)6-14(9-28-19)22(23,24)25/h6,8-12H,2-5H2,1H3,(H2,27,34)(H,28,29)(H,30,31,32)/t11-/m1/s1.

What are the key properties of 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide?

2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide has a molecular weight of 486.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R)-1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 59414357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).