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

C22H20F3N7O2 — CID 90160825

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

2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90160825) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 90160825
• Molecular Formula: C22H20F3N7O2
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.16
• IUPAC Name: 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(=O)C(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
• InChI: InChI=1S/C22H20F3N7O2/c1-12(33)20(34)32-4-2-13(3-5-32)8-29-21-30-9-14(7-26)18(31-21)17-11-28-19-16(17)6-15(10-27-19)22(23,24)25/h6,9-11,13H,2-5,8H2,1H3,(H,27,28)(H,29,30,31)
• InChIKey: NVCSLORMOAPITA-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90160825) is 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)C(=O)N1CCC(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.

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

The InChIKey is NVCSLORMOAPITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12(33)20(34)32-4-2-13(3-5-32)8-29-21-30-9-14(7-26)18(31-21)17-11-28-19-16(17)6-15(10-27-19)22(23,24)25/h6,9-11,13H,2-5,8H2,1H3,(H,27,28)(H,29,30,31).

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

2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 471.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-oxopropanoyl)piperidin-4-yl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90160825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).