5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile

C17H11F5N2O3S — CID 148968730

IUPAC5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Cc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C17H11F5N2O3S/c18-16(19)5-12-11(4-9-3-10(6-23)8-24-7-9)1-2-13(14(12)15(16)25)28(26,27)17(20,21)22/h1-3,7-8,15,25H,4-5H2/t15-/m0/s1
InChIKeyPTLFDTQTXOKHCQ-HNNXBMFYSA-N
MW418.34 g/mol
LogP3.06
Rot. Bonds3

About 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile

5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile (PubChem CID 148968730) has the molecular formula C17H11F5N2O3S and a molecular weight of 418.34 g/mol. Its IUPAC name is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile
PubChem CID148968730
Molecular FormulaC17H11F5N2O3S
Molecular Weight418.34 g/mol
Exact Mass418.04
IUPAC Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Cc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1
InChIInChI=1S/C17H11F5N2O3S/c18-16(19)5-12-11(4-9-3-10(6-23)8-24-7-9)1-2-13(14(12)15(16)25)28(26,27)17(20,21)22/h1-3,7-8,15,25H,4-5H2/t15-/m0/s1
InChIKeyPTLFDTQTXOKHCQ-HNNXBMFYSA-N
XLogP3.06
TPSA91.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile (CID 148968730) is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile is N#Cc1cncc(Cc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1.
What is the InChIKey of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is PTLFDTQTXOKHCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H11F5N2O3S/c18-16(19)5-12-11(4-9-3-10(6-23)8-24-7-9)1-2-13(14(12)15(16)25)28(26,27)17(20,21)22/h1-3,7-8,15,25H,4-5H2/t15-/m0/s1.
What are the key properties of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile?
5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 418.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 148968730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).