3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile

C35H34ClF2N3O6S — CID 174038449

IUPAC3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile
SMILESCOc1ccc(COc2c(F)cc(CO[C@@H](CN)C(OC3COC(c4ccccc4)O[C@@H]3C)Sc3cc(Cl)cnc3C#N)cc2F)cc1
InChIInChI=1S/C35H34ClF2N3O6S/c1-21-31(20-45-34(46-21)24-6-4-3-5-7-24)47-35(48-32-14-25(36)17-41-29(32)15-39)30(16-40)43-19-23-12-27(37)33(28(38)13-23)44-18-22-8-10-26(42-2)11-9-22/h3-14,17,21,30-31,34-35H,16,18-20,40H2,1-2H3/t21-,30+,31?,34?,35?/m1/s1
InChIKeyJLCIJJRIBWENTJ-ALIHWBCOSA-N
MW698.19 g/mol
LogP6.95
Rot. Bonds14

About 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile

3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile (PubChem CID 174038449) has the molecular formula C35H34ClF2N3O6S and a molecular weight of 698.19 g/mol. Its IUPAC name is 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile
PubChem CID174038449
Molecular FormulaC35H34ClF2N3O6S
Molecular Weight698.19 g/mol
Exact Mass697.18
IUPAC Name3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile
SMILESCOc1ccc(COc2c(F)cc(CO[C@@H](CN)C(OC3COC(c4ccccc4)O[C@@H]3C)Sc3cc(Cl)cnc3C#N)cc2F)cc1
InChIInChI=1S/C35H34ClF2N3O6S/c1-21-31(20-45-34(46-21)24-6-4-3-5-7-24)47-35(48-32-14-25(36)17-41-29(32)15-39)30(16-40)43-19-23-12-27(37)33(28(38)13-23)44-18-22-8-10-26(42-2)11-9-22/h3-14,17,21,30-31,34-35H,16,18-20,40H2,1-2H3/t21-,30+,31?,34?,35?/m1/s1
InChIKeyJLCIJJRIBWENTJ-ALIHWBCOSA-N
XLogP6.95
TPSA118.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.19
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-2-(methoxymethoxy)-3-[(4-methyl-2-phenyl-1,3-dioxan-5-yl)oxy]propan-1-amine
CID 174084800
(4aR,6R,7R,8aR)-8-azido-8-(2-bromo-5-chloro-3-pyridinyl)-7-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine-6-thiol
CID 175239096
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
2-[1-[(2S)-3-(5-bromo-2-chlorophenyl)sulfanyl-2-methoxy-3-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]triazol-4-yl]-1,3-thiazole
CID 174038526
(2S,3S)-2-amino-3-methoxy-3-[[(4S)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propan-1-ol
CID 129100034
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
3-[[(6R,8aR)-7-hydroxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-bromopyridine-2-carbonitrile
CID 155570816
(4aR,6R,7S,8R,8aR)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 90110876
(2S,4aR,6S,7R,8R,8aS)-6-ethylsulfanyl-8-[(4-methoxyphenyl)methoxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 24814328
(4aR,6R,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 68732319
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile?
The IUPAC name of 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile (CID 174038449) is 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile.
What is the SMILES notation for 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile?
The canonical SMILES for 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile is COc1ccc(COc2c(F)cc(CO[C@@H](CN)C(OC3COC(c4ccccc4)O[C@@H]3C)Sc3cc(Cl)cnc3C#N)cc2F)cc1.
What is the InChIKey of 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile?
The InChIKey is JLCIJJRIBWENTJ-ALIHWBCOSA-N. The full InChI is InChI=1S/C35H34ClF2N3O6S/c1-21-31(20-45-34(46-21)24-6-4-3-5-7-24)47-35(48-32-14-25(36)17-41-29(32)15-39)30(16-40)43-19-23-12-27(37)33(28(38)13-23)44-18-22-8-10-26(42-2)11-9-22/h3-14,17,21,30-31,34-35H,16,18-20,40H2,1-2H3/t21-,30+,31?,34?,35?/m1/s1.
What are the key properties of 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile?
3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile has a molecular weight of 698.19 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-amino-2-[[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]methoxy]-1-[[(4R)-4-methyl-2-phenyl-1,3-dioxan-5-yl]oxy]propyl]sulfanyl-5-chloropyridine-2-carbonitrile is sourced from PubChem (CID 174038449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).