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

C31H28FN5O5S — CID 58284426

IUPAC6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(OC)cc3F)oc2C)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C31H28FN5O5S/c1-17-25(36-29(41-17)22-11-10-20(38-5)12-24(22)32)16-43-30-23(13-33)26(27(35-4)28(34)37-30)18-6-8-19(9-7-18)39-14-21-15-40-31(2,3)42-21/h6-12,21H,14-16H2,1-3,5H3,(H2,34,37)/t21-/m1/s1
InChIKeyNSHNJHOLDBQIHR-OAQYLSRUSA-N
MW601.66 g/mol
LogP6.69
Rot. Bonds9

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

6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (PubChem CID 58284426) has the molecular formula C31H28FN5O5S and a molecular weight of 601.66 g/mol. Its IUPAC name is 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
PubChem CID58284426
Molecular FormulaC31H28FN5O5S
Molecular Weight601.66 g/mol
Exact Mass601.18
IUPAC Name6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(OC)cc3F)oc2C)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1
InChIInChI=1S/C31H28FN5O5S/c1-17-25(36-29(41-17)22-11-10-20(38-5)12-24(22)32)16-43-30-23(13-33)26(27(35-4)28(34)37-30)18-6-8-19(9-7-18)39-14-21-15-40-31(2,3)42-21/h6-12,21H,14-16H2,1-3,5H3,(H2,34,37)/t21-/m1/s1
InChIKeyNSHNJHOLDBQIHR-OAQYLSRUSA-N
XLogP6.69
TPSA130.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.66
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The IUPAC name of 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile (CID 58284426) is 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The canonical SMILES for 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is [C-]#[N+]c1c(N)nc(SCc2nc(-c3ccc(OC)cc3F)oc2C)c(C#N)c1-c1ccc(OC[C@@H]2COC(C)(C)O2)cc1.
What is the InChIKey of 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
The InChIKey is NSHNJHOLDBQIHR-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H28FN5O5S/c1-17-25(36-29(41-17)22-11-10-20(38-5)12-24(22)32)16-43-30-23(13-33)26(27(35-4)28(34)37-30)18-6-8-19(9-7-18)39-14-21-15-40-31(2,3)42-21/h6-12,21H,14-16H2,1-3,5H3,(H2,34,37)/t21-/m1/s1.
What are the key properties of 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile?
6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile has a molecular weight of 601.66 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile is sourced from PubChem (CID 58284426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).