5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile

C22H23F2N7O — CID 25130081

About 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile

5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 25130081) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
• PubChem CID: 25130081
• Molecular Formula: C22H23F2N7O
• Molecular Weight: 439.47 g/mol
• Exact Mass: 439.19
• IUPAC Name: 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
• SMILES: CC(N1CCN(c2ccc(C#N)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H23F2N7O/c1-16(29-6-8-30(9-7-29)19-4-3-18(11-25)27-12-19)22(32,13-31-15-26-14-28-31)20-5-2-17(23)10-21(20)24/h2-5,10,12,14-16,32H,6-9,13H2,1H3
• InChIKey: PANKZEAFENHUCZ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 94.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.47
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile (CID 25130081) is 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile is CC(N1CCN(c2ccc(C#N)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile?

The InChIKey is PANKZEAFENHUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O/c1-16(29-6-8-30(9-7-29)19-4-3-18(11-25)27-12-19)22(32,13-31-15-26-14-28-31)20-5-2-17(23)10-21(20)24/h2-5,10,12,14-16,32H,6-9,13H2,1H3.

What are the key properties of 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile?

5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 439.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 25130081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).