2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

C16H9F5N2O3S — CID 155627537

IUPAC2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILES[C-]#[N+]c1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O3S/c1-22-9-4-8(6-23-7-9)10-2-3-12(27(25,26)16(19,20)21)13-11(10)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2
InChIKeyDMXGHRZYCQUQBU-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.82
Rot. Bonds2

About 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol

2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (PubChem CID 155627537) has the molecular formula C16H9F5N2O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
PubChem CID155627537
Molecular FormulaC16H9F5N2O3S
Molecular Weight404.32 g/mol
Exact Mass404.03
IUPAC Name2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
SMILES[C-]#[N+]c1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H9F5N2O3S/c1-22-9-4-8(6-23-7-9)10-2-3-12(27(25,26)16(19,20)21)13-11(10)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2
InChIKeyDMXGHRZYCQUQBU-UHFFFAOYSA-N
XLogP3.82
TPSA71.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The IUPAC name of 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol (CID 155627537) is 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The canonical SMILES for 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is [C-]#[N+]c1cncc(-c2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
The InChIKey is DMXGHRZYCQUQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O3S/c1-22-9-4-8(6-23-7-9)10-2-3-12(27(25,26)16(19,20)21)13-11(10)5-15(17,18)14(13)24/h2-4,6-7,14,24H,5H2.
What are the key properties of 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol?
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol has a molecular weight of 404.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 155627537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).