2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C19H19BF2N2O7 — CID 169406601

IUPAC2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1(C)OB(c2c(F)cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF2N2O7/c1-18(2)19(3,4)31-20(30-18)13-8(21)5-7(6-9(13)22)10-11(16(26)27)14(23)24-15(25)12(10)17(28)29/h5-6H,1-4H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyUGZILLVYCACHON-UHFFFAOYSA-N
MW436.18 g/mol
LogP1.60
Rot. Bonds4

About 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169406601) has the molecular formula C19H19BF2N2O7 and a molecular weight of 436.18 g/mol. Its IUPAC name is 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169406601
Molecular FormulaC19H19BF2N2O7
Molecular Weight436.18 g/mol
Exact Mass436.13
IUPAC Name2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC1(C)OB(c2c(F)cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C19H19BF2N2O7/c1-18(2)19(3,4)31-20(30-18)13-8(21)5-7(6-9(13)22)10-11(16(26)27)14(23)24-15(25)12(10)17(28)29/h5-6H,1-4H3,(H,26,27)(H,28,29)(H3,23,24,25)
InChIKeyUGZILLVYCACHON-UHFFFAOYSA-N
XLogP1.60
TPSA151.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.18
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-chloro-5-fluoro-4-hydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407946
2-amino-4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405231
2-amino-4-(3-bromo-5-fluoro-4-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407439
2-amino-4-[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406241
2-amino-4-(3,5-dihydroxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405328
2-amino-4-(4-bromophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169404956
2-amino-4-(3,5-difluoro-4-phenylmethoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406273
2-amino-4-(3-chloro-4-methylphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405280
2-amino-4-(4-chloro-2,3,6-trifluorophenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407583
[4-(2-amino-3,5-dicarboxy-6-oxo-1H-pyridin-4-yl)phenyl]-trifluoroboranuide
CID 169405264
2-amino-4-[3-fluoro-4-(piperidin-1-ylmethyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405597
2-amino-4-[3-(difluoromethoxy)-5-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407409

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169406601) is 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC1(C)OB(c2c(F)cc(-c3c(C(=O)O)c(N)[nH]c(=O)c3C(=O)O)cc2F)OC1(C)C.
What is the InChIKey of 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is UGZILLVYCACHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF2N2O7/c1-18(2)19(3,4)31-20(30-18)13-8(21)5-7(6-9(13)22)10-11(16(26)27)14(23)24-15(25)12(10)17(28)29/h5-6H,1-4H3,(H,26,27)(H,28,29)(H3,23,24,25).
What are the key properties of 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 436.18 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169406601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).