6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile

C16H14FN5O4S — CID 171564997

IUPAC6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)ncc1C#N
InChIInChI=1S/C16H14FN5O4S/c1-9-2-14(20-7-11(9)5-18)19-6-10-3-12(17)16(13(23)4-10)22-8-15(24)21-27(22,25)26/h2-4,7,23H,6,8H2,1H3,(H,19,20)(H,21,24)
InChIKeyWWCUBVNKPWAVON-UHFFFAOYSA-N
MW391.38 g/mol
LogP0.90
Rot. Bonds4

About 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile

6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile (PubChem CID 171564997) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile
PubChem CID171564997
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC Name6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)ncc1C#N
InChIInChI=1S/C16H14FN5O4S/c1-9-2-14(20-7-11(9)5-18)19-6-10-3-12(17)16(13(23)4-10)22-8-15(24)21-27(22,25)26/h2-4,7,23H,6,8H2,1H3,(H,19,20)(H,21,24)
InChIKeyWWCUBVNKPWAVON-UHFFFAOYSA-N
XLogP0.90
TPSA135.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile (CID 171564997) is 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile is Cc1cc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)ncc1C#N.
What is the InChIKey of 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile?
The InChIKey is WWCUBVNKPWAVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O4S/c1-9-2-14(20-7-11(9)5-18)19-6-10-3-12(17)16(13(23)4-10)22-8-15(24)21-27(22,25)26/h2-4,7,23H,6,8H2,1H3,(H,19,20)(H,21,24).
What are the key properties of 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile?
6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile has a molecular weight of 391.38 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 171564997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).