3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid

C25H23FN6O5S — CID 146147230

IUPAC3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid
SMILESCN(CCc1ccccc1F)C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3cnccc3C(=O)O)nn2)c1
InChIInChI=1S/C25H23FN6O5S/c1-31(12-10-17-5-2-3-8-22(17)26)24(33)18-6-4-7-20(13-18)38(36,37)28-14-19-16-32(30-29-19)23-15-27-11-9-21(23)25(34)35/h2-9,11,13,15-16,28H,10,12,14H2,1H3,(H,34,35)
InChIKeyDZCFDKBVVIUSTC-UHFFFAOYSA-N
MW538.56 g/mol
LogP2.29
Rot. Bonds10

About 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid

3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 146147230) has the molecular formula C25H23FN6O5S and a molecular weight of 538.56 g/mol. Its IUPAC name is 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid
PubChem CID146147230
Molecular FormulaC25H23FN6O5S
Molecular Weight538.56 g/mol
Exact Mass538.14
IUPAC Name3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid
SMILESCN(CCc1ccccc1F)C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3cnccc3C(=O)O)nn2)c1
InChIInChI=1S/C25H23FN6O5S/c1-31(12-10-17-5-2-3-8-22(17)26)24(33)18-6-4-7-20(13-18)38(36,37)28-14-19-16-32(30-29-19)23-15-27-11-9-21(23)25(34)35/h2-9,11,13,15-16,28H,10,12,14H2,1H3,(H,34,35)
InChIKeyDZCFDKBVVIUSTC-UHFFFAOYSA-N
XLogP2.29
TPSA147.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.56
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-butyl-3-[(2-fluorophenyl)methylsulfamoyl]-N-methylbenzamide
CID 109064691
3-acetyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 121198196
N-benzyl-N-methyl-3-(pyridin-4-ylmethylsulfamoyl)benzamide
CID 109064677
N-benzyl-N-methyl-3-(pyridin-2-ylmethylsulfamoyl)benzamide
CID 109064675
3-[(3-methyl-4-pyridinyl)methylsulfamoyl]benzoic acid
CID 114698508
N-methyl-3-(prop-2-ynylsulfamoyl)-N-(2-pyridin-2-ylethyl)benzamide
CID 134008758
N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 9409340
4-[4-[[[3-[(2S)-2-methylazetidine-1-carbonyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 167765275
2-[(2-fluorophenyl)methylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-5-carboxamide
CID 109257019
N-[2-(2-fluorophenyl)ethyl]-3-(thiophen-2-ylmethylsulfamoyl)benzamide
CID 31282087
N-[(2-bromophenyl)methyl]-3-[(2-fluorophenyl)sulfamoyl]-N-methylbenzamide
CID 30288210
N-methyl-3-methylsulfonyl-N-(2-naphthalen-1-ylethyl)benzamide
CID 60619049

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid (CID 146147230) is 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid is CN(CCc1ccccc1F)C(=O)c1cccc(S(=O)(=O)NCc2cn(-c3cnccc3C(=O)O)nn2)c1.
What is the InChIKey of 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid?
The InChIKey is DZCFDKBVVIUSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O5S/c1-31(12-10-17-5-2-3-8-22(17)26)24(33)18-6-4-7-20(13-18)38(36,37)28-14-19-16-32(30-29-19)23-15-27-11-9-21(23)25(34)35/h2-9,11,13,15-16,28H,10,12,14H2,1H3,(H,34,35).
What are the key properties of 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid?
3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[3-[2-(2-fluorophenyl)ethyl-methylcarbamoyl]phenyl]sulfonylamino]methyl]triazol-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 146147230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).