6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

C26H19F2N5O4S — CID 58284259

About 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284259) has the molecular formula C26H19F2N5O4S and a molecular weight of 535.53 g/mol. Its IUPAC name is 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284259
• Molecular Formula: C26H19F2N5O4S
• Molecular Weight: 535.53 g/mol
• Exact Mass: 535.11
• IUPAC Name: 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(F)c(F)c3)n2)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1
• InChI: InChI=1S/C26H19F2N5O4S/c1-31-23-22(14-2-5-18(6-3-14)36-12-17(35)10-34)19(9-29)26(33-24(23)30)38-13-16-11-37-25(32-16)15-4-7-20(27)21(28)8-15/h2-8,11,17,34-35H,10,12-13H2,(H2,30,33)/t17-/m0/s1
• InChIKey: JFESIJXIRJCGPK-KRWDZBQOSA-N
• XLogP: 4.71
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284259) is 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(F)c(F)c3)n2)c(C#N)c1-c1ccc(OC[C@@H](O)CO)cc1.

What is the InChIKey of 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is JFESIJXIRJCGPK-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H19F2N5O4S/c1-31-23-22(14-2-5-18(6-3-14)36-12-17(35)10-34)19(9-29)26(33-24(23)30)38-13-16-11-37-25(32-16)15-4-7-20(27)21(28)8-15/h2-8,11,17,34-35H,10,12-13H2,(H2,30,33)/t17-/m0/s1.

What are the key properties of 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 535.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(3,4-difluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).