6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

C29H23ClFN5O4S — CID 58284266

About 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284266) has the molecular formula C29H23ClFN5O4S and a molecular weight of 592.05 g/mol. Its IUPAC name is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• PubChem CID: 58284266
• Molecular Formula: C29H23ClFN5O4S
• Molecular Weight: 592.05 g/mol
• Exact Mass: 591.11
• IUPAC Name: 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)c(F)c3)n2)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
• InChI: InChI=1S/C29H23ClFN5O4S/c1-29(2)39-14-20(40-29)13-37-19-7-4-16(5-8-19)24-21(11-32)28(36-26(33)25(24)34-3)41-15-18-12-38-27(35-18)17-6-9-22(30)23(31)10-17/h4-10,12,20H,13-15H2,1-2H3,(H2,33,36)/t20-/m1/s1
• InChIKey: PFOLJSMZBDFIDA-HXUWFJFHSA-N
• XLogP: 7.02
• TPSA: 120.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.05
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
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-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The IUPAC name of 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile (CID 58284266) is 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile.

What is the SMILES notation for 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The canonical SMILES for 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2coc(-c3ccc(Cl)c(F)c3)n2)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1.

What is the InChIKey of 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

The InChIKey is PFOLJSMZBDFIDA-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H23ClFN5O4S/c1-29(2)39-14-20(40-29)13-37-19-7-4-16(5-8-19)24-21(11-32)28(36-26(33)25(24)34-3)41-15-18-12-38-27(35-18)17-6-9-22(30)23(31)10-17/h4-10,12,20H,13-15H2,1-2H3,(H2,33,36)/t20-/m1/s1.

What are the key properties of 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile?

6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 592.05 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-(4-chloro-3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).