6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

C28H22F3N5O4S — CID 58284410

About 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 58284410) has the molecular formula C28H22F3N5O4S and a molecular weight of 581.58 g/mol. Its IUPAC name is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• PubChem CID: 58284410
• Molecular Formula: C28H22F3N5O4S
• Molecular Weight: 581.58 g/mol
• Exact Mass: 581.13
• IUPAC Name: 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1
• InChI: InChI=1S/C28H22F3N5O4S/c1-15-22(35-26(40-15)17-3-7-18(8-4-17)28(29,30)31)14-41-27-21(11-32)23(24(34-2)25(33)36-27)16-5-9-20(10-6-16)39-13-19(38)12-37/h3-10,19,37-38H,12-14H2,1H3,(H2,33,36)/t19-/m1/s1
• InChIKey: GIEFRAUSQQWOEC-LJQANCHMSA-N
• XLogP: 5.76
• TPSA: 142.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.58
LogP ≤ 5	5.76
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-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The IUPAC name of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile (CID 58284410) is 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c(C#N)c1-c1ccc(OC[C@H](O)CO)cc1.

What is the InChIKey of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

The InChIKey is GIEFRAUSQQWOEC-LJQANCHMSA-N. The full InChI is InChI=1S/C28H22F3N5O4S/c1-15-22(35-26(40-15)17-3-7-18(8-4-17)28(29,30)31)14-41-27-21(11-32)23(24(34-2)25(33)36-27)16-5-9-20(10-6-16)39-13-19(38)12-37/h3-10,19,37-38H,12-14H2,1H3,(H2,33,36)/t19-/m1/s1.

What are the key properties of 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile?

6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 581.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-4-[4-[(2R)-2,3-dihydroxypropoxy]phenyl]-5-isocyano-2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 58284410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).