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

C26H25F3N8O — CID 57465845

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

2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 57465845) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[1-[6-(4-hydroxy-1-methylpiperidin-4-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-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 57465845
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[1-[6-(4-hydroxy-1-methylpiperidin-4-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(C2(O)CCN(C)CC2)nc1
• InChI: InChI=1S/C26H25F3N8O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36)
• InChIKey: OJBXEZGCOLBLIX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 126.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-hydroxy-1-methylpiperidin-4-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-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 57465845) is 2-[1-[6-(4-hydroxy-1-methylpiperidin-4-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-hydroxy-1-methylpiperidin-4-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-hydroxy-1-methylpiperidin-4-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(C2(O)CCN(C)CC2)nc1.

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

The InChIKey is OJBXEZGCOLBLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-15(16-3-4-21(31-11-16)25(38)5-7-37(2)8-6-25)35-24-34-12-17(10-30)22(36-24)20-14-33-23-19(20)9-18(13-32-23)26(27,28)29/h3-4,9,11-15,38H,5-8H2,1-2H3,(H,32,33)(H,34,35,36).

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

2-[1-[6-(4-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 522.54 g/mol, XLogP of 4.39, 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-hydroxy-1-methylpiperidin-4-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 57465845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).