2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine

C25H24F3N5 — CID 45167297

About 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine

2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine (PubChem CID 45167297) has the molecular formula C25H24F3N5 and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
• PubChem CID: 45167297
• Molecular Formula: C25H24F3N5
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.20
• IUPAC Name: 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine
• SMILES: FC(F)(F)c1cccc(-c2cn[nH]c2C2CCCN(Cc3cccn3-c3ccccn3)C2)c1
• InChI: InChI=1S/C25H24F3N5/c26-25(27,28)20-8-3-6-18(14-20)22-15-30-31-24(22)19-7-4-12-32(16-19)17-21-9-5-13-33(21)23-10-1-2-11-29-23/h1-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,(H,30,31)
• InChIKey: DVDNUYWLBNBRHO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine?

The IUPAC name of 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine (CID 45167297) is 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine.

What is the SMILES notation for 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine?

The canonical SMILES for 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine is FC(F)(F)c1cccc(-c2cn[nH]c2C2CCCN(Cc3cccn3-c3ccccn3)C2)c1.

What is the InChIKey of 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine?

The InChIKey is DVDNUYWLBNBRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5/c26-25(27,28)20-8-3-6-18(14-20)22-15-30-31-24(22)19-7-4-12-32(16-19)17-21-9-5-13-33(21)23-10-1-2-11-29-23/h1-3,5-6,8-11,13-15,19H,4,7,12,16-17H2,(H,30,31).

What are the key properties of 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine?

2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine has a molecular weight of 451.50 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyrrol-1-yl]pyridine is sourced from PubChem (CID 45167297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).