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

C16H10F5N3O3S — CID 134248611

IUPAC5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Nc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H10F5N3O3S/c17-15(18)4-10-11(24-9-3-8(5-22)6-23-7-9)1-2-12(13(10)14(15)25)28(26,27)16(19,20)21/h1-3,6-7,14,24-25H,4H2
InChIKeyIOCVIWUILNKSQA-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.22
Rot. Bonds3

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

5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 134248611) has the molecular formula C16H10F5N3O3S and a molecular weight of 419.33 g/mol. Its IUPAC name is 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
PubChem CID134248611
Molecular FormulaC16H10F5N3O3S
Molecular Weight419.33 g/mol
Exact Mass419.04
IUPAC Name5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cncc(Nc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1
InChIInChI=1S/C16H10F5N3O3S/c17-15(18)4-10-11(24-9-3-8(5-22)6-23-7-9)1-2-12(13(10)14(15)25)28(26,27)16(19,20)21/h1-3,6-7,14,24-25H,4H2
InChIKeyIOCVIWUILNKSQA-UHFFFAOYSA-N
XLogP3.22
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
CID 145152937
5-[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]pyridine-3-carbonitrile
CID 155214927
3-[(1S)-2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]benzonitrile
CID 134259145
4-[(5-chloro-3-pyridinyl)amino]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 134260217
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
(1S)-2,2-difluoro-4-(2-hydroxyethyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122515496
(1S)-4-(3,3-difluorocyclobutyl)oxy-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 122532867
methyl 2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]acetate
CID 134259207
2-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]propanoic acid
CID 134259212
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
(1S)-4-(2-amino-3-pyridinyl)-2,2-difluoro-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259119
(1S)-2,2-difluoro-4-(3-methoxycyclobutyl)oxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 134259275

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile (CID 134248611) is 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile is N#Cc1cncc(Nc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)C3O)c1.
What is the InChIKey of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is IOCVIWUILNKSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F5N3O3S/c17-15(18)4-10-11(24-9-3-8(5-22)6-23-7-9)1-2-12(13(10)14(15)25)28(26,27)16(19,20)21/h1-3,6-7,14,24-25H,4H2.
What are the key properties of 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 419.33 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 134248611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).