2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile

C20H18F2N6O — CID 139526845

About 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile

2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 139526845) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
• PubChem CID: 139526845
• Molecular Formula: C20H18F2N6O
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15
• IUPAC Name: 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2cc(F)c(C#N)cc2F)CC1
• InChI: InChI=1S/C20H18F2N6O/c1-27(19-14-2-5-24-18(14)25-11-26-19)13-3-6-28(7-4-13)20(29)15-9-16(21)12(10-23)8-17(15)22/h2,5,8-9,11,13H,3-4,6-7H2,1H3,(H,24,25,26)
• InChIKey: QPMYDRNAQJAWGS-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?

The IUPAC name of 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (CID 139526845) is 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?

The canonical SMILES for 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2cc(F)c(C#N)cc2F)CC1.

What is the InChIKey of 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?

The InChIKey is QPMYDRNAQJAWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-27(19-14-2-5-24-18(14)25-11-26-19)13-3-6-28(7-4-13)20(29)15-9-16(21)12(10-23)8-17(15)22/h2,5,8-9,11,13H,3-4,6-7H2,1H3,(H,24,25,26).

What are the key properties of 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile?

2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 396.40 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 139526845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).