4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile

C27H27F3N6O2 — CID 161119458

About 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile

4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile (PubChem CID 161119458) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile
• PubChem CID: 161119458
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile
• SMILES: Cc1c(C(=O)Cc2ccc(C3(C#N)CCN(C4CCOC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C27H27F3N6O2/c1-18-22(15-34-36(18)25-5-3-20(14-33-25)27(28,29)30)23(37)12-19-2-4-24(32-13-19)26(17-31)7-9-35(10-8-26)21-6-11-38-16-21/h2-5,13-15,21H,6-12,16H2,1H3
• InChIKey: UKTJTYLVCIVIOJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 96.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?

The IUPAC name of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile (CID 161119458) is 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile.

What is the SMILES notation for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?

The canonical SMILES for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile is Cc1c(C(=O)Cc2ccc(C3(C#N)CCN(C4CCOC4)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?

The InChIKey is UKTJTYLVCIVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-18-22(15-34-36(18)25-5-3-20(14-33-25)27(28,29)30)23(37)12-19-2-4-24(32-13-19)26(17-31)7-9-35(10-8-26)21-6-11-38-16-21/h2-5,13-15,21H,6-12,16H2,1H3.

What are the key properties of 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile?

4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile has a molecular weight of 524.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-1-(oxolan-3-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 161119458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).