N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide

C26H25BF4N2O4S — CID 46896784

IUPACN-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(OC(F)(F)F)cc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C
InChIInChI=1S/C26H25BF4N2O4S/c1-24(2)25(3,4)37-27(36-24)21-11-10-20(35-26(29,30)31)13-17(21)15-38-22-12-5-16(14-32-22)23(34)33-19-8-6-18(28)7-9-19/h5-14H,15H2,1-4H3,(H,33,34)
InChIKeyKUUXJYNTDOOIJP-UHFFFAOYSA-N
MW548.37 g/mol
LogP5.96
Rot. Bonds7

About N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide

N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 46896784) has the molecular formula C26H25BF4N2O4S and a molecular weight of 548.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID46896784
Molecular FormulaC26H25BF4N2O4S
Molecular Weight548.37 g/mol
Exact Mass548.16
IUPAC NameN-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccc(OC(F)(F)F)cc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C
InChIInChI=1S/C26H25BF4N2O4S/c1-24(2)25(3,4)37-27(36-24)21-11-10-20(35-26(29,30)31)13-17(21)15-38-22-12-5-16(14-32-22)23(34)33-19-8-6-18(28)7-9-19/h5-14H,15H2,1-4H3,(H,33,34)
InChIKeyKUUXJYNTDOOIJP-UHFFFAOYSA-N
XLogP5.96
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.37
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897352
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
[2-[[5-[[4-(trifluoromethoxy)phenyl]carbamoyl]-2-pyridinyl]sulfanylmethyl]phenyl]boronic acid
CID 59446381
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896263
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
N-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
CID 71244611
6-[[2-(1,3-benzodioxol-5-yloxy)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 67486999
N-[4-(2-chloropropan-2-yloxy)phenyl]-6-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
CID 174139301
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142362387
6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937266

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide (CID 46896784) is N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide is CC1(C)OB(c2ccc(OC(F)(F)F)cc2CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)OC1(C)C.
What is the InChIKey of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is KUUXJYNTDOOIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BF4N2O4S/c1-24(2)25(3,4)37-27(36-24)21-11-10-20(35-26(29,30)31)13-17(21)15-38-22-12-5-16(14-32-22)23(34)33-19-8-6-18(28)7-9-19/h5-14H,15H2,1-4H3,(H,33,34).
What are the key properties of N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide?
N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 548.37 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-6-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 46896784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).