4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile

C21H18F2N6O — CID 66898652

About 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile

4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile (PubChem CID 66898652) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile
• PubChem CID: 66898652
• Molecular Formula: C21H18F2N6O
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.15
• IUPAC Name: 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile
• SMILES: N#Cc1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
• InChI: InChI=1S/C21H18F2N6O/c22-21(23,15-3-1-14(11-24)2-4-15)19(30)29-10-9-28(12-20(29)6-7-20)18-16-5-8-25-17(16)26-13-27-18/h1-5,8,13H,6-7,9-10,12H2,(H,25,26,27)
• InChIKey: CRNBJBXGGJKIIN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile?

The IUPAC name of 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile (CID 66898652) is 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile.

What is the SMILES notation for 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile?

The canonical SMILES for 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile is N#Cc1ccc(C(F)(F)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.

What is the InChIKey of 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile?

The InChIKey is CRNBJBXGGJKIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c22-21(23,15-3-1-14(11-24)2-4-15)19(30)29-10-9-28(12-20(29)6-7-20)18-16-5-8-25-17(16)26-13-27-18/h1-5,8,13H,6-7,9-10,12H2,(H,25,26,27).

What are the key properties of 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile?

4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile has a molecular weight of 408.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile is sourced from PubChem (CID 66898652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).