5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile

C17H13F5N4OS — CID 145152937

IUPAC5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
SMILES[H]N=S(=C)(c1ccc(Nc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C17H13F5N4OS/c1-28(24,17(20,21)22)13-3-2-12(11-5-16(18,19)15(27)14(11)13)26-10-4-9(6-23)7-25-8-10/h2-4,7-8,15,24,26-27H,1,5H2/t15-,28?/m0/s1
InChIKeyBQAADGUDOIWBHG-GKIKDSKJSA-N
MW416.38 g/mol
LogP4.15
Rot. Bonds3

About 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile

5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 145152937) has the molecular formula C17H13F5N4OS and a molecular weight of 416.38 g/mol. Its IUPAC name is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
PubChem CID145152937
Molecular FormulaC17H13F5N4OS
Molecular Weight416.38 g/mol
Exact Mass416.07
IUPAC Name5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
SMILES[H]N=S(=C)(c1ccc(Nc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F
InChIInChI=1S/C17H13F5N4OS/c1-28(24,17(20,21)22)13-3-2-12(11-5-16(18,19)15(27)14(11)13)26-10-4-9(6-23)7-25-8-10/h2-4,7-8,15,24,26-27H,1,5H2/t15-,28?/m0/s1
InChIKeyBQAADGUDOIWBHG-GKIKDSKJSA-N
XLogP4.15
TPSA92.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.38
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,2-difluoro-1-hydroxy-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile
CID 134248611
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
5-[[2,2-difluoro-7-(fluoromethylsulfanyl)-1-hydroxy-1,3-dihydroinden-4-yl]oxy]pyridine-3-carbonitrile
CID 138637743
5-[[(1R)-2,2-difluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]oxy]benzene-1,3-dicarbonitrile
CID 139494131
4-[(5-chloro-3-pyridinyl)amino]-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 134260217
5-[[(1S,2R)-2-fluoro-7-(2-fluorobut-3-en-2-ylsulfonyl)-1-hydroxy-2,3-dihydro-1H-inden-4-yl]oxy]pyridine-3-carbonitrile
CID 163504999
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
2,2-difluoro-4-(5-isocyano-3-pyridinyl)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-1-ol
CID 155627537
(3S)-7-[(5-cyano-3-pyridinyl)oxy]-2,2-difluoro-3-hydroxy-1,3-dihydroindole-4-sulfonamide
CID 151713814
5-(tert-butylamino)pyridine-3-carbonitrile
CID 70316843
(3S)-2,2-difluoro-3-hydroxy-1,3-dihydroindene-4-carbonitrile
CID 176550198

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile (CID 145152937) is 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile is [H]N=S(=C)(c1ccc(Nc2cncc(C#N)c2)c2c1[C@H](O)C(F)(F)C2)C(F)(F)F.
What is the InChIKey of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is BQAADGUDOIWBHG-GKIKDSKJSA-N. The full InChI is InChI=1S/C17H13F5N4OS/c1-28(24,17(20,21)22)13-3-2-12(11-5-16(18,19)15(27)14(11)13)26-10-4-9(6-23)7-25-8-10/h2-4,7-8,15,24,26-27H,1,5H2/t15-,28?/m0/s1.
What are the key properties of 5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile?
5-[[(1S)-2,2-difluoro-1-hydroxy-7-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 416.38 g/mol, XLogP of 4.15, 3 rotatable bonds, 3 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-[imino-methylidene-(trifluoromethyl)-λ6-sulfanyl]-1,3-dihydroinden-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 145152937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).