6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide

C23H15F4N3O5S — CID 169487959

IUPAC6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide
SMILESC#Cc1cc(OC)c(C(=O)Nc2ccc(F)cc2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1
InChIInChI=1S/C23H15F4N3O5S/c1-3-14-11-20(35-2)18(12-28-14)22(32)30-19-8-7-13(24)9-17(19)21(31)29-15-5-4-6-16(10-15)36(33,34)23(25,26)27/h1,4-12H,2H3,(H,29,31)(H,30,32)
InChIKeyKCQMZBLIJSJVAN-UHFFFAOYSA-N
MW521.45 g/mol
LogP4.01
Rot. Bonds6

About 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide

6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide (PubChem CID 169487959) has the molecular formula C23H15F4N3O5S and a molecular weight of 521.45 g/mol. Its IUPAC name is 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide
PubChem CID169487959
Molecular FormulaC23H15F4N3O5S
Molecular Weight521.45 g/mol
Exact Mass521.07
IUPAC Name6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide
SMILESC#Cc1cc(OC)c(C(=O)Nc2ccc(F)cc2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1
InChIInChI=1S/C23H15F4N3O5S/c1-3-14-11-20(35-2)18(12-28-14)22(32)30-19-8-7-13(24)9-17(19)21(31)29-15-5-4-6-16(10-15)36(33,34)23(25,26)27/h1,4-12H,2H3,(H,29,31)(H,30,32)
InChIKeyKCQMZBLIJSJVAN-UHFFFAOYSA-N
XLogP4.01
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethynylphenyl)-5-fluoro-2-methoxybenzamide
CID 33229993
2-[(2-methoxybenzoyl)amino]-N-(3-methylsulfonylphenyl)benzamide
CID 90010848
5-fluoro-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 34754187
3-(4-fluoro-2-methoxyphenoxy)-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197861
4-methoxy-N-[6-methoxy-4-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-3-pyridinyl]-2-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyridine-3-carboxamide
CID 177031504
2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-4-(trifluoromethyl)benzamide
CID 90467902
2-methoxy-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]pyridine-3-carboxamide
CID 39977662
N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
CID 58602789
N-(3-fluorophenyl)-3-methoxynaphthalene-2-carboxamide
CID 802408
3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 177031603
5-fluoro-2-methoxy-N-pyridin-3-ylbenzamide
CID 34947016
N-(4-fluoro-2-methoxyphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86926666

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide?
The IUPAC name of 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide (CID 169487959) is 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide.
What is the SMILES notation for 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide?
The canonical SMILES for 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide is C#Cc1cc(OC)c(C(=O)Nc2ccc(F)cc2C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)cn1.
What is the InChIKey of 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide?
The InChIKey is KCQMZBLIJSJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F4N3O5S/c1-3-14-11-20(35-2)18(12-28-14)22(32)30-19-8-7-13(24)9-17(19)21(31)29-15-5-4-6-16(10-15)36(33,34)23(25,26)27/h1,4-12H,2H3,(H,29,31)(H,30,32).
What are the key properties of 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide?
6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide has a molecular weight of 521.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-N-[4-fluoro-2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]-4-methoxypyridine-3-carboxamide is sourced from PubChem (CID 169487959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).