3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

C23H17FN2O4S — CID 167613315

IUPAC3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C23H17FN2O4S/c24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14/h1-3,6-11,14H,4-5,13H2,(H,27,28)
InChIKeyYRWFUUOJYYINHS-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.31
Rot. Bonds6

About 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid

3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (PubChem CID 167613315) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
PubChem CID167613315
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C23H17FN2O4S/c24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14/h1-3,6-11,14H,4-5,13H2,(H,27,28)
InChIKeyYRWFUUOJYYINHS-UHFFFAOYSA-N
XLogP4.31
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-{[[(4-Cyanophenyl)sulfonyl](pyridin-2-ylmethyl)amino]methyl}-2-fluorobenzoic acid
CID 46891329
3-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
CID 118902137
2-[[3-(4-Cyanonaphthalen-1-yl)-4-pyridinyl]sulfanyl]benzoic acid
CID 118902146
2'-Fluoro-5-{[(pyridin-2-yl)methyl]sulfamoyl}-[1,1'-biphenyl]-3-carboxylic acid
CID 56877985
3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
CID 44607956
5-[(2,5-Difluorophenyl)[(4-fluoro-3-methylphenyl)sulfonyl]methyl]-4-methylpyridine-2-carboxylic acid
CID 57736418
5-[(2,5-Difluorophenyl)[(4-fluorophenyl)sulfonyl]methyl]-4-methylpyridine-2-carboxylic acid
CID 57736439
5-[(2,5-Difluorophenyl)[(3,5-difluorophenyl)sulfonyl]methyl]-4-methylpyridine-2-carboxylic acid
CID 57736441
5-[(2,5-Difluorophenyl) (phenylsulfonyl)methyl]-4-meth ylpyridine-2-carboxylic acid
CID 57736448
4-Methyl-5-[(phenylsulfonyl)(2,3,6-trifluorophenyl)methyl]pyridine-2-carboxylic acid
CID 57736461
5-[(2,5-Difluorophenyl)[(4-methylphenyl)sulfonyl]meth yl]-4-methylpyridine-2-carboxylic acid
CID 57736476
5-Cyclopropyl-2-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]benzoic acid
CID 58415843

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid (CID 167613315) is 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is N#Cc1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
The InChIKey is YRWFUUOJYYINHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c24-20-11-19(21-3-1-2-8-26-21)17(9-16(20)12-25)13-31(29,30)22-10-15(23(27)28)6-7-18(22)14-4-5-14/h1-3,6-11,14H,4-5,13H2,(H,27,28).
What are the key properties of 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid?
3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid has a molecular weight of 436.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-cyano-4-fluoro-2-pyridin-2-ylphenyl)methylsulfonyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167613315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).