1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one

C32H36F4N8O3 — CID 178013736

About 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one

1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 178013736) has the molecular formula C32H36F4N8O3 and a molecular weight of 656.69 g/mol. Its IUPAC name is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one
• PubChem CID: 178013736
• Molecular Formula: C32H36F4N8O3
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one
• SMILES: C=C(C)C(=O)N1CC(F)(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)C1
• InChI: InChI=1S/C32H36F4N8O3/c1-19(2)29(45)42-15-32(36,16-42)14-41-9-7-23(8-10-41)44-20(3)27(39-40-44)21-11-24-28(43(18-38-24)30(34)35)25(12-21)47-17-31(4,46)26-6-5-22(33)13-37-26/h5-6,11-13,18,23,30,46H,1,7-10,14-17H2,2-4H3
• InChIKey: KOELNIWLNQVTCH-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one?

The IUPAC name of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one (CID 178013736) is 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one.

What is the SMILES notation for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one?

The canonical SMILES for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CC(F)(CN2CCC(n3nnc(-c4cc(OCC(C)(O)c5ccc(F)cn5)c5c(c4)ncn5C(F)F)c3C)CC2)C1.

What is the InChIKey of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one?

The InChIKey is KOELNIWLNQVTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N8O3/c1-19(2)29(45)42-15-32(36,16-42)14-41-9-7-23(8-10-41)44-20(3)27(39-40-44)21-11-24-28(43(18-38-24)30(34)35)25(12-21)47-17-31(4,46)26-6-5-22(33)13-37-26/h5-6,11-13,18,23,30,46H,1,7-10,14-17H2,2-4H3.

What are the key properties of 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one?

1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 656.69 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[4-[1-(difluoromethyl)-7-[2-(5-fluoro-2-pyridinyl)-2-hydroxypropoxy]benzimidazol-5-yl]-5-methyltriazol-1-yl]piperidin-1-yl]methyl]-3-fluoroazetidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 178013736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).