2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C28H33F2N7OS — CID 25131418

About 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 25131418) has the molecular formula C28H33F2N7OS and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• PubChem CID: 25131418
• Molecular Formula: C28H33F2N7OS
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
• SMILES: CC(N1CCN(c2ccc(N(C)CCc3cccs3)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C28H33F2N7OS/c1-21(28(38,18-37-20-31-19-33-37)25-7-5-22(29)16-26(25)30)35-11-13-36(14-12-35)23-6-8-27(32-17-23)34(2)10-9-24-4-3-15-39-24/h3-8,15-17,19-21,38H,9-14,18H2,1-2H3
• InChIKey: DIQVURXDKQJVFA-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 25131418) is 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(N1CCN(c2ccc(N(C)CCc3cccs3)nc2)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

The InChIKey is DIQVURXDKQJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7OS/c1-21(28(38,18-37-20-31-19-33-37)25-7-5-22(29)16-26(25)30)35-11-13-36(14-12-35)23-6-8-27(32-17-23)34(2)10-9-24-4-3-15-39-24/h3-8,15-17,19-21,38H,9-14,18H2,1-2H3.

What are the key properties of 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?

2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 553.68 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 25131418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).