[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid

C17H13BF4N2O3S — CID 145124351

IUPAC[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid
SMILESCc1cc(C(F)(F)F)nc2sc(C(=O)NCc3cccc(B(O)O)c3)c(F)c12
InChIInChI=1S/C17H13BF4N2O3S/c1-8-5-11(17(20,21)22)24-16-12(8)13(19)14(28-16)15(25)23-7-9-3-2-4-10(6-9)18(26)27/h2-6,26-27H,7H2,1H3,(H,23,25)
InChIKeyDMYXVKGLFXMILS-UHFFFAOYSA-N
MW412.17 g/mol
LogP2.37
Rot. Bonds4

About [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid

[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid (PubChem CID 145124351) has the molecular formula C17H13BF4N2O3S and a molecular weight of 412.17 g/mol. Its IUPAC name is [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid
PubChem CID145124351
Molecular FormulaC17H13BF4N2O3S
Molecular Weight412.17 g/mol
Exact Mass412.07
IUPAC Name[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid
SMILESCc1cc(C(F)(F)F)nc2sc(C(=O)NCc3cccc(B(O)O)c3)c(F)c12
InChIInChI=1S/C17H13BF4N2O3S/c1-8-5-11(17(20,21)22)24-16-12(8)13(19)14(28-16)15(25)23-7-9-3-2-4-10(6-9)18(26)27/h2-6,26-27H,7H2,1H3,(H,23,25)
InChIKeyDMYXVKGLFXMILS-UHFFFAOYSA-N
XLogP2.37
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.17
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46578103
3-amino-N-benzyl-6-methyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 69232830
3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-amino-N-(3-fluoro-4-methylphenyl)-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 39369026
4-methyl-2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 25499433
3-amino-N-(2,5-difluorophenyl)-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 39369077
2-chloro-N-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91820954
3-amino-N-cyclopropyl-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 4778662
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
3-amino-4-methyl-N-[2-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048493
sodium 3-amino-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylate
CID 112758001
3-amino-4-methyl-N-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048219

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid (CID 145124351) is [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid is Cc1cc(C(F)(F)F)nc2sc(C(=O)NCc3cccc(B(O)O)c3)c(F)c12.
What is the InChIKey of [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid?
The InChIKey is DMYXVKGLFXMILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BF4N2O3S/c1-8-5-11(17(20,21)22)24-16-12(8)13(19)14(28-16)15(25)23-7-9-3-2-4-10(6-9)18(26)27/h2-6,26-27H,7H2,1H3,(H,23,25).
What are the key properties of [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid?
[3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid has a molecular weight of 412.17 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-fluoro-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carbonyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145124351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).