2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H23F3N8O — CID 25020046

About 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020046) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 25020046
• Molecular Formula: C25H23F3N8O
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(O)CC2)nc1
• InChI: InChI=1S/C25H23F3N8O/c1-14(15-2-3-21(30-10-15)36-6-4-18(37)5-7-36)34-24-33-11-16(9-29)22(35-24)20-13-32-23-19(20)8-17(12-31-23)25(26,27)28/h2-3,8,10-14,18,37H,4-7H2,1H3,(H,31,32)(H,33,34,35)
• InChIKey: GVZSOEJDUPTSAV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 126.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020046) is 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(O)CC2)nc1.

What is the InChIKey of 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GVZSOEJDUPTSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c1-14(15-2-3-21(30-10-15)36-6-4-18(37)5-7-36)34-24-33-11-16(9-29)22(35-24)20-13-32-23-19(20)8-17(12-31-23)25(26,27)28/h2-3,8,10-14,18,37H,4-7H2,1H3,(H,31,32)(H,33,34,35).

What are the key properties of 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 508.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).