4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide

C19H22BFN2O4 — CID 140761252

IUPAC4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)ccn1
InChIInChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)14-7-6-12(10-15(14)21)25-13-8-9-23-16(11-13)17(24)22-5/h6-11H,1-5H3,(H,22,24)
InChIKeyCBSMLAWWBCZORZ-UHFFFAOYSA-N
MW372.21 g/mol
LogP2.67
Rot. Bonds4

About 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide

4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 140761252) has the molecular formula C19H22BFN2O4 and a molecular weight of 372.21 g/mol. Its IUPAC name is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID140761252
Molecular FormulaC19H22BFN2O4
Molecular Weight372.21 g/mol
Exact Mass372.17
IUPAC Name4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)ccn1
InChIInChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)14-7-6-12(10-15(14)21)25-13-8-9-23-16(11-13)17(24)22-5/h6-11H,1-5H3,(H,22,24)
InChIKeyCBSMLAWWBCZORZ-UHFFFAOYSA-N
XLogP2.67
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-3-methylphenoxy)-N-methylpyridine-2-carboxamide;hydrochloride
CID 66746840
N-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 86648443
N-ethyl-N-[2-fluoro-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamate
CID 163197251
4-[4-[(2,5-difluorophenyl)carbamoylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 131953293
4-[4-[(4-hydroxyphenyl)diazenyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 165438064
4-[4-[(4-fluorophenyl)carbamothioylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 46842980
4-[4-(1-aminoethenyl)phenoxy]-N-methylpyridine-2-carboxamide
CID 142886612
2-[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]acetic acid
CID 61395400
4-[3-fluoro-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 10436350
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide;methyl 4-(4-aminophenoxy)pyridine-2-carboxylate
CID 162090161
4-[4-[N-carbamoyl-4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]anilino]phenoxy]-N-methylpyridine-2-carboxamide
CID 23614583

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide (CID 140761252) is 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(B3OC(C)(C)C(C)(C)O3)c(F)c2)ccn1.
What is the InChIKey of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is CBSMLAWWBCZORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BFN2O4/c1-18(2)19(3,4)27-20(26-18)14-7-6-12(10-15(14)21)25-13-8-9-23-16(11-13)17(24)22-5/h6-11H,1-5H3,(H,22,24).
What are the key properties of 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide?
4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 372.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 140761252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).