[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate

C26H24F8N2O6 — CID 162608969

IUPAC[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COc1ccc2cc(-c3cccnc3)n([C@@H](C)CC)c2c1
InChIInChI=1S/C26H24F8N2O6/c1-4-16(3)36-20(18-7-6-10-35-13-18)11-17-8-9-19(12-21(17)36)38-14-23(27,28)40-25(31,32)42-26(33,34)41-24(29,30)15-39-22(37)5-2/h5-13,16H,2,4,14-15H2,1,3H3/t16-/m0/s1
InChIKeyHGVIOVUQQMFCNU-INIZCTEOSA-N
MW612.47 g/mol
LogP7.12
Rot. Bonds15

About [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate

[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate (PubChem CID 162608969) has the molecular formula C26H24F8N2O6 and a molecular weight of 612.47 g/mol. Its IUPAC name is [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
PubChem CID162608969
Molecular FormulaC26H24F8N2O6
Molecular Weight612.47 g/mol
Exact Mass612.15
IUPAC Name[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COc1ccc2cc(-c3cccnc3)n([C@@H](C)CC)c2c1
InChIInChI=1S/C26H24F8N2O6/c1-4-16(3)36-20(18-7-6-10-35-13-18)11-17-8-9-19(12-21(17)36)38-14-23(27,28)40-25(31,32)42-26(33,34)41-24(29,30)15-39-22(37)5-2/h5-13,16H,2,4,14-15H2,1,3H3/t16-/m0/s1
InChIKeyHGVIOVUQQMFCNU-INIZCTEOSA-N
XLogP7.12
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.47
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The IUPAC name of [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate (CID 162608969) is [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate.
What is the SMILES notation for [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The canonical SMILES for [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate is C=CC(=O)OCC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)COc1ccc2cc(-c3cccnc3)n([C@@H](C)CC)c2c1.
What is the InChIKey of [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
The InChIKey is HGVIOVUQQMFCNU-INIZCTEOSA-N. The full InChI is InChI=1S/C26H24F8N2O6/c1-4-16(3)36-20(18-7-6-10-35-13-18)11-17-8-9-19(12-21(17)36)38-14-23(27,28)40-25(31,32)42-26(33,34)41-24(29,30)15-39-22(37)5-2/h5-13,16H,2,4,14-15H2,1,3H3/t16-/m0/s1.
What are the key properties of [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate?
[2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate has a molecular weight of 612.47 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-[1-[(2S)-butan-2-yl]-2-pyridin-3-ylindol-6-yl]oxy-1,1-difluoroethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] prop-2-enoate is sourced from PubChem (CID 162608969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).