4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile

C31H30FN3O4S — CID 143752782

IUPAC4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CSc3nc(C)c(C)c(-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c3C#N)co2)ccc1F
InChIInChI=1S/C31H30FN3O4S/c1-18-12-22(8-11-27(18)32)29-35-23(14-37-29)17-40-30-26(13-33)28(19(2)20(3)34-30)21-6-9-24(10-7-21)36-15-25-16-38-31(4,5)39-25/h6-12,14,25H,15-17H2,1-5H3/t25-/m0/s1
InChIKeyQFSAQPILNAYGFS-VWLOTQADSA-N
MW559.66 g/mol
LogP7.16
Rot. Bonds8

About 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile

4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile (PubChem CID 143752782) has the molecular formula C31H30FN3O4S and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile
PubChem CID143752782
Molecular FormulaC31H30FN3O4S
Molecular Weight559.66 g/mol
Exact Mass559.19
IUPAC Name4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(-c2nc(CSc3nc(C)c(C)c(-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c3C#N)co2)ccc1F
InChIInChI=1S/C31H30FN3O4S/c1-18-12-22(8-11-27(18)32)29-35-23(14-37-29)17-40-30-26(13-33)28(19(2)20(3)34-30)21-6-9-24(10-7-21)36-15-25-16-38-31(4,5)39-25/h6-12,14,25H,15-17H2,1-5H3/t25-/m0/s1
InChIKeyQFSAQPILNAYGFS-VWLOTQADSA-N
XLogP7.16
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile with MolForge

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Related Compounds

6-amino-2-[[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methylpyridine-3-carbonitrile
CID 143752743
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
6-amino-2-[[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
CID 59201936
6-amino-4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-5-isocyanopyridine-3-carbonitrile
CID 59201897
6-amino-2-[[2-(2,3-difluoroanilino)-1,3-thiazol-4-yl]methylsulfanyl]-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
CID 59201925
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33358983
2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]pyridine-3,5-dicarbonitrile
CID 66844407
6-amino-2-[[2-(4-chloro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]-5-isocyanopyridine-3-carbonitrile
CID 58284277
methyl 4-[4-[[6-amino-3-cyano-4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-5-isocyano-2-pyridinyl]sulfanylmethyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 58284302
6-amino-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(3S,4S)-4-hydroxyoxolan-3-yl]oxyphenyl]-5-isocyanopyridine-3-carbonitrile
CID 58115926
[(2S)-3-[4-[2-amino-6-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-3,5-dicyano-4-pyridinyl]phenoxy]-2-(2-amino-3-methylbutanoyl)oxypropyl] 2-amino-3-methylbutanoate
CID 123354375
6-chloro-2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-5-isocyanopyridine-3-carbonitrile
CID 58284272

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile (CID 143752782) is 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile is Cc1cc(-c2nc(CSc3nc(C)c(C)c(-c4ccc(OC[C@H]5COC(C)(C)O5)cc4)c3C#N)co2)ccc1F.
What is the InChIKey of 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile?
The InChIKey is QFSAQPILNAYGFS-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30FN3O4S/c1-18-12-22(8-11-27(18)32)29-35-23(14-37-29)17-40-30-26(13-33)28(19(2)20(3)34-30)21-6-9-24(10-7-21)36-15-25-16-38-31(4,5)39-25/h6-12,14,25H,15-17H2,1-5H3/t25-/m0/s1.
What are the key properties of 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile?
4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile has a molecular weight of 559.66 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[[2-(4-fluoro-3-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 143752782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).