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

C20H19FN6O — CID 139527052

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

3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (PubChem CID 139527052) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
• PubChem CID: 139527052
• Molecular Formula: C20H19FN6O
• Molecular Weight: 378.41 g/mol
• Exact Mass: 378.16
• IUPAC Name: 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile
• SMILES: CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)cc2F)CC1
• InChI: InChI=1S/C20H19FN6O/c1-26(19-16-4-7-23-18(16)24-12-25-19)14-5-8-27(9-6-14)20(28)15-3-2-13(11-22)10-17(15)21/h2-4,7,10,12,14H,5-6,8-9H2,1H3,(H,23,24,25)
• InChIKey: AAAZSBSJDVJPSA-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.41
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile (CID 139527052) is 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile.

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

The canonical SMILES for 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)c2ccc(C#N)cc2F)CC1.

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

The InChIKey is AAAZSBSJDVJPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c1-26(19-16-4-7-23-18(16)24-12-25-19)14-5-8-27(9-6-14)20(28)15-3-2-13(11-22)10-17(15)21/h2-4,7,10,12,14H,5-6,8-9H2,1H3,(H,23,24,25).

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

3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile has a molecular weight of 378.41 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 139527052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).