[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate

C89H77F4N7O16 — CID 158784620

IUPAC[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)OCc1ccc(OC)c(-c2cccc(C#N)c2)c1F.COC(=O)c1ccc(C2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.COc1ccc(CO)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C22H17FN2O3.C21H15FN2O3.C17H14FNO4.C15H12FNO2.C14H19NO4/c1-27-19-9-7-17(11-15-6-8-18(25-13-15)22(26)28-2)21(23)20(19)16-5-3-4-14(10-16)12-24;1-27-18-8-6-16(10-14-5-7-17(21(25)26)24-12-14)20(22)19(18)15-4-2-3-13(9-15)11-23;1-21-14-7-6-13(10-23-17(20)22-2)16(18)15(14)12-5-3-4-11(8-12)9-19;1-19-13-6-5-12(9-18)15(16)14(13)11-4-2-3-10(7-11)8-17;1-13(2)14(3,4)19-12(18-13)9-6-7-10(15-8-9)11(16)17-5/h3-10,13H,11H2,1-2H3;2-9,12H,10H2,1H3,(H,25,26);3-8H,10H2,1-2H3;2-7,18H,9H2,1H3;6-8,12H,1-5H3
InChIKeyIRNCMLTUWAYTJR-UHFFFAOYSA-N
MW1576.62 g/mol
LogP17.19
Rot. Bonds19

About [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate

[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate (PubChem CID 158784620) has the molecular formula C89H77F4N7O16 and a molecular weight of 1576.62 g/mol. Its IUPAC name is [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate
PubChem CID158784620
Molecular FormulaC89H77F4N7O16
Molecular Weight1576.62 g/mol
Exact Mass1575.54
IUPAC Name[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate
SMILESCOC(=O)OCc1ccc(OC)c(-c2cccc(C#N)c2)c1F.COC(=O)c1ccc(C2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.COc1ccc(CO)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)c(F)c1-c1cccc(C#N)c1
InChIInChI=1S/C22H17FN2O3.C21H15FN2O3.C17H14FNO4.C15H12FNO2.C14H19NO4/c1-27-19-9-7-17(11-15-6-8-18(25-13-15)22(26)28-2)21(23)20(19)16-5-3-4-14(10-16)12-24;1-27-18-8-6-16(10-14-5-7-17(21(25)26)24-12-14)20(22)19(18)15-4-2-3-13(9-15)11-23;1-21-14-7-6-13(10-23-17(20)22-2)16(18)15(14)12-5-3-4-11(8-12)9-19;1-19-13-6-5-12(9-18)15(16)14(13)11-4-2-3-10(7-11)8-17;1-13(2)14(3,4)19-12(18-13)9-6-7-10(15-8-9)11(16)17-5/h3-10,13H,11H2,1-2H3;2-9,12H,10H2,1H3,(H,25,26);3-8H,10H2,1-2H3;2-7,18H,9H2,1H3;6-8,12H,1-5H3
InChIKeyIRNCMLTUWAYTJR-UHFFFAOYSA-N
XLogP17.19
TPSA334.87 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001576.62
LogP ≤ 517.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate with MolForge

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Related Compounds

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
CID 58020277
1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
CID 70228417
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
3-[3-(bromomethyl)-2-fluoro-6-methoxyphenyl]benzonitrile;1-[[5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methoxy]-2-pyridinyl]methyl]-3-ethylurea;N-ethyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;methane
CID 161085942
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
N-[(3-cyanophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 86926437
methyl 5-(hydroxymethyl)pyridine-2-carboxylate
CID 18974051
methyl 5-[2-(3-fluorophenyl)ethynyl]pyridine-2-carboxylate
CID 90103011
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
CID 158063012
methyl 5-[(3,4-difluorophenyl)methyl]pyridine-2-carboxylate
CID 139512431
methyl (2S)-2-[[2-(3-cyanophenyl)acetyl]amino]-3-[3-methoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]propanoate
CID 164575777

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate (CID 158784620) is [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate is COC(=O)OCc1ccc(OC)c(-c2cccc(C#N)c2)c1F.COC(=O)c1ccc(C2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C#N)c3)c2F)cn1.COc1ccc(CO)c(F)c1-c1cccc(C#N)c1.COc1ccc(Cc2ccc(C(=O)O)nc2)c(F)c1-c1cccc(C#N)c1.
What is the InChIKey of [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?
The InChIKey is IRNCMLTUWAYTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3.C21H15FN2O3.C17H14FNO4.C15H12FNO2.C14H19NO4/c1-27-19-9-7-17(11-15-6-8-18(25-13-15)22(26)28-2)21(23)20(19)16-5-3-4-14(10-16)12-24;1-27-18-8-6-16(10-14-5-7-17(21(25)26)24-12-14)20(22)19(18)15-4-2-3-13(9-15)11-23;1-21-14-7-6-13(10-23-17(20)22-2)16(18)15(14)12-5-3-4-11(8-12)9-19;1-19-13-6-5-12(9-18)15(16)14(13)11-4-2-3-10(7-11)8-17;1-13(2)14(3,4)19-12(18-13)9-6-7-10(15-8-9)11(16)17-5/h3-10,13H,11H2,1-2H3;2-9,12H,10H2,1H3,(H,25,26);3-8H,10H2,1-2H3;2-7,18H,9H2,1H3;6-8,12H,1-5H3.
What are the key properties of [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate?
[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1576.62 g/mol, XLogP of 17.19, 19 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylic acid;3-[2-fluoro-3-(hydroxymethyl)-6-methoxyphenyl]benzonitrile;methyl 5-[[3-(3-cyanophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 158784620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).