2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C23H23F3N8 — CID 25020202

About 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020202) has the molecular formula C23H23F3N8 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25020202
• Molecular Formula: C23H23F3N8
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.20
• IUPAC Name: 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(CC#N)CC1
• InChI: InChI=1S/C23H23F3N8/c1-2-19(14-3-6-34(7-4-14)8-5-27)32-22-31-11-15(10-28)20(33-22)18-13-30-21-17(18)9-16(12-29-21)23(24,25)26/h9,11-14,19H,2-4,6-8H2,1H3,(H,29,30)(H,31,32,33)
• InChIKey: QBLGGCOPBIFIBT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020202) is 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(CC#N)CC1.

What is the InChIKey of 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is QBLGGCOPBIFIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8/c1-2-19(14-3-6-34(7-4-14)8-5-27)32-22-31-11-15(10-28)20(33-22)18-13-30-21-17(18)9-16(12-29-21)23(24,25)26/h9,11-14,19H,2-4,6-8H2,1H3,(H,29,30)(H,31,32,33).

What are the key properties of 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 468.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(cyanomethyl)piperidin-4-yl]propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).