4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid

C26H21FN2O4S — CID 167622941

IUPAC4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21FN2O4S/c27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16/h1-3,6-13,16H,4-5,14-15H2,(H,30,31)
InChIKeyHPXFBSDSSDDSFP-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.91
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid (PubChem CID 167622941) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
PubChem CID167622941
Molecular FormulaC26H21FN2O4S
Molecular Weight476.53 g/mol
Exact Mass476.12
IUPAC Name4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H21FN2O4S/c27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16/h1-3,6-13,16H,4-5,14-15H2,(H,30,31)
InChIKeyHPXFBSDSSDDSFP-UHFFFAOYSA-N
XLogP4.91
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

[6-Fluoro-4-(5-methanesulfonyl-pyridin-2-yl)-3-methyl-naphthalen-2-yl]acetic acid
CID 71711649
3-Pyridin-4-yl-5-(thiomorpholin-4-ylsulfonyl)benzoic acid
CID 56862335
2'-Fluoro-5-{[(pyridin-2-yl)methyl]sulfamoyl}-[1,1'-biphenyl]-3-carboxylic acid
CID 56877985
3-(Isoquinolin-1-ylmethylsulfamoyl)-4,5-dimethylbenzoic acid
CID 17569365
3-[2-[(E)-2-cyano-2-(4-fluorophenyl)sulfonylethenyl]pyrrol-1-yl]sulfonylbenzoic acid
CID 44607956
Methyl 2-fluoro-5-methylsulfonyl-4-pyridin-2-ylbenzoate
CID 18919979
Methyl 2-(fluoromethyl)-5-methylsulfonyl-4-pyridin-3-ylbenzoate
CID 18920089
2,3-Dimethyl-5-[[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridin-3-yl]sulfamoyl]benzoic acid
CID 24877164
5-[(2,5-Difluorophenyl)[(4-fluoro-3-methylphenyl)sulfonyl]methyl]-4-methylpyridine-2-carboxylic acid
CID 57736418
4-Methyl-5-[[[6-(trifluoromethyl)pyridin-3-yl]sulfonyl](2,3,6-trifluorophenyl)methyl]pyridine-2-carboxylic acid
CID 57736425
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid (CID 167622941) is 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Cc2cc(C3=CC=NC3)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
The InChIKey is HPXFBSDSSDDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c27-23-13-22(24-3-1-2-9-29-24)19(11-21(23)18-8-10-28-14-18)15-34(32,33)25-12-17(26(30)31)6-7-20(25)16-4-5-16/h1-3,6-13,16H,4-5,14-15H2,(H,30,31).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-2-pyridin-2-yl-5-(2H-pyrrol-3-yl)phenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167622941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).