[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

C32H38F6N2O5 — CID 146391442

About [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate

[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (PubChem CID 146391442) has the molecular formula C32H38F6N2O5 and a molecular weight of 644.65 g/mol. Its IUPAC name is [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• PubChem CID: 146391442
• Molecular Formula: C32H38F6N2O5
• Molecular Weight: 644.65 g/mol
• Exact Mass: 644.27
• IUPAC Name: [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(CC)nc3CC)n(CC(C)C)c2c1
• InChI: InChI=1S/C32H38F6N2O5/c1-7-23-10-12-25(26(8-2)39-23)28-17-22-9-11-24(18-27(22)40(28)19-20(3)4)42-15-13-30(33,34)44-32(37,38)45-31(35,36)14-16-43-29(41)21(5)6/h9-12,17-18,20H,5,7-8,13-16,19H2,1-4,6H3
• InChIKey: KBCJJWMZLXERQY-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.65
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The IUPAC name of [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate (CID 146391442) is [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate.

What is the SMILES notation for [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The canonical SMILES for [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(F)(F)OC(F)(F)OC(F)(F)CCOc1ccc2cc(-c3ccc(CC)nc3CC)n(CC(C)C)c2c1.

What is the InChIKey of [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

The InChIKey is KBCJJWMZLXERQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F6N2O5/c1-7-23-10-12-25(26(8-2)39-23)28-17-22-9-11-24(18-27(22)40(28)19-20(3)4)42-15-13-30(33,34)44-32(37,38)45-31(35,36)14-16-43-29(41)21(5)6/h9-12,17-18,20H,5,7-8,13-16,19H2,1-4,6H3.

What are the key properties of [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate?

[3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate has a molecular weight of 644.65 g/mol, XLogP of 8.53, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-[2-(2,6-diethyl-3-pyridinyl)-1-(2-methylpropyl)indol-6-yl]oxy-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146391442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).