[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C74H76BClF3N7O12 — CID 159743729

IUPAC[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(=O)OCc1ccc(OC)c(-c2cccc(C(C)=O)c2)c1F.COc1ccc(Cc2ccc(N)nc2)c(F)c1-c1cccc(C(C)=O)c1.COc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C24H23ClFN3O3.C21H19FN2O2.C18H17FO5.C11H17BN2O2/c1-15(30)17-4-3-5-18(13-17)22-20(32-2)8-7-19(23(22)26)12-16-6-9-21(28-14-16)29-24(31)27-11-10-25;1-13(25)15-4-3-5-16(11-15)20-18(26-2)8-7-17(21(20)22)10-14-6-9-19(23)24-12-14;1-11(20)12-5-4-6-13(9-12)16-15(22-2)8-7-14(17(16)19)10-24-18(21)23-3;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-9,13-14H,10-12H2,1-2H3,(H2,27,28,29,31);3-9,11-12H,10H2,1-2H3,(H2,23,24);4-9H,10H2,1-3H3;5-7H,1-4H3,(H2,13,14)
InChIKeyNCUBRCWSPQSDMY-UHFFFAOYSA-N
MW1358.72 g/mol
LogP14.27
Rot. Bonds19

About [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 159743729) has the molecular formula C74H76BClF3N7O12 and a molecular weight of 1358.72 g/mol. Its IUPAC name is [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID159743729
Molecular FormulaC74H76BClF3N7O12
Molecular Weight1358.72 g/mol
Exact Mass1357.53
IUPAC Name[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(=O)OCc1ccc(OC)c(-c2cccc(C(C)=O)c2)c1F.COc1ccc(Cc2ccc(N)nc2)c(F)c1-c1cccc(C(C)=O)c1.COc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C24H23ClFN3O3.C21H19FN2O2.C18H17FO5.C11H17BN2O2/c1-15(30)17-4-3-5-18(13-17)22-20(32-2)8-7-19(23(22)26)12-16-6-9-21(28-14-16)29-24(31)27-11-10-25;1-13(25)15-4-3-5-16(11-15)20-18(26-2)8-7-17(21(20)22)10-14-6-9-19(23)24-12-14;1-11(20)12-5-4-6-13(9-12)16-15(22-2)8-7-14(17(16)19)10-24-18(21)23-3;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-9,13-14H,10-12H2,1-2H3,(H2,27,28,29,31);3-9,11-12H,10H2,1-2H3,(H2,23,24);4-9H,10H2,1-3H3;5-7H,1-4H3,(H2,13,14)
InChIKeyNCUBRCWSPQSDMY-UHFFFAOYSA-N
XLogP14.27
TPSA264.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001358.72
LogP ≤ 514.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Related Compounds

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide
CID 69002784
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
CID 158092409
[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
1-[5-[3-(3-aminophenyl)-2-fluoro-4-methoxyphenoxy]-2-pyridinyl]-3-ethylurea
CID 70268935
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
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
4-(bromomethyl)-1-fluoro-2-isocyanobenzene;5-[(4-fluoro-3-isocyanophenyl)methyl]pyridin-2-amine;N-[5-[(4-fluoro-3-isocyanophenyl)methyl]-2-pyridinyl]-2-methylpyrimidine-4-carboxamide;2-methylpyrimidine-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 167540953
4-(bromomethyl)-1-chloro-2-fluorobenzene;5-[(4-chloro-3-fluorophenyl)methyl]pyridin-2-amine;N-[5-[(4-chloro-3-fluorophenyl)methyl]-2-pyridinyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 167661078
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 71658420

Frequently Asked Questions

What is the IUPAC name of [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 159743729) is [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.COC(=O)OCc1ccc(OC)c(-c2cccc(C(C)=O)c2)c1F.COc1ccc(Cc2ccc(N)nc2)c(F)c1-c1cccc(C(C)=O)c1.COc1ccc(Cc2ccc(NC(=O)NCCCl)nc2)c(F)c1-c1cccc(C(C)=O)c1.
What is the InChIKey of [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is NCUBRCWSPQSDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O3.C21H19FN2O2.C18H17FO5.C11H17BN2O2/c1-15(30)17-4-3-5-18(13-17)22-20(32-2)8-7-19(23(22)26)12-16-6-9-21(28-14-16)29-24(31)27-11-10-25;1-13(25)15-4-3-5-16(11-15)20-18(26-2)8-7-17(21(20)22)10-14-6-9-19(23)24-12-14;1-11(20)12-5-4-6-13(9-12)16-15(22-2)8-7-14(17(16)19)10-24-18(21)23-3;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-9,13-14H,10-12H2,1-2H3,(H2,27,28,29,31);3-9,11-12H,10H2,1-2H3,(H2,23,24);4-9H,10H2,1-3H3;5-7H,1-4H3,(H2,13,14).
What are the key properties of [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1358.72 g/mol, XLogP of 14.27, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 159743729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).