1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C28H28F2N6O3 — CID 172846668

About 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 172846668) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• PubChem CID: 172846668
• Molecular Formula: C28H28F2N6O3
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
• SMILES: CN(C)C(CO)c1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)Cn4cnnn4)nc3)cc2)cc1
• InChI: InChI=1S/C28H28F2N6O3/c1-35(2)25(17-37)23-10-5-22(6-11-23)18-39-24-12-7-20(8-13-24)3-4-21-9-14-26(31-15-21)28(29,30)27(38)16-36-19-32-33-34-36/h5-15,19,25,27,37-38H,16-18H2,1-2H3
• InChIKey: XNAZGESYJUSSRE-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 109.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The IUPAC name of 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 172846668) is 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

What is the SMILES notation for 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The canonical SMILES for 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CN(C)C(CO)c1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)Cn4cnnn4)nc3)cc2)cc1.

What is the InChIKey of 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

The InChIKey is XNAZGESYJUSSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-35(2)25(17-37)23-10-5-22(6-11-23)18-39-24-12-7-20(8-13-24)3-4-21-9-14-26(31-15-21)28(29,30)27(38)16-36-19-32-33-34-36/h5-15,19,25,27,37-38H,16-18H2,1-2H3.

What are the key properties of 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?

1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 534.57 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[[4-[1-(dimethylamino)-2-hydroxyethyl]phenyl]methoxy]phenyl]ethynyl]-2-pyridinyl]-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 172846668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).