4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

C26H22FN3O4S — CID 167622942

IUPAC4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C26H22FN3O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32)
InChIKeyKHVXDAJWLBWLAN-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.84
Rot. Bonds7

About 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid

4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (PubChem CID 167622942) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
PubChem CID167622942
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid
SMILESCn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F
InChIInChI=1S/C26H22FN3O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32)
InChIKeyKHVXDAJWLBWLAN-UHFFFAOYSA-N
XLogP4.84
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[[2-(Benzenesulfonyl)phenyl]methyl]-5-methyl-3-pyridin-4-ylpyrazol-4-yl]acetic acid
CID 71624966
3,4-Dimethyl-5-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]benzoic acid
CID 25505491
2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoic acid
CID 68151956
6-(4-Fluorophenyl)-8-methylsulfonyl-2-phenyl-4,5-dihydrobenzo[e]indazole-9-carboxylic acid
CID 126741167
8-[2-fluoro-4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfanyl-2-[[5-(1-methylpyrazol-4-yl)pyridin-2-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
CID 131992818
2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(3-fluorophenyl)sulfonylanilino]methyl]benzoic acid
CID 141314336
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-4-fluoroanilino]methyl]benzoic acid
CID 141314337
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-fluoroanilino]methyl]benzoic acid
CID 141314338
2-[[N-(2,5-difluorophenyl)sulfonyl-3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2-methylanilino]methyl]benzoic acid
CID 141314345
2-[[3-(1-ethyl-4-pyridin-4-ylpyrazol-3-yl)-2,4-difluoro-N-(2-fluorophenyl)sulfonylanilino]methyl]benzoic acid
CID 141314346
4-[3-[(3-Fluoro-5-methylsulfonylphenyl)methyl]-1-methylpyrazol-5-yl]-2-methylbenzoic acid
CID 153918638
4-Cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoic acid
CID 155271209

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The IUPAC name of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid (CID 167622942) is 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The canonical SMILES for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is Cn1nccc1-c1cc(CS(=O)(=O)c2cc(C(=O)O)ccc2C2CC2)c(-c2ccccn2)cc1F.
What is the InChIKey of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
The InChIKey is KHVXDAJWLBWLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-30-24(9-11-29-30)21-12-18(20(14-22(21)27)23-4-2-3-10-28-23)15-35(33,34)25-13-17(26(31)32)7-8-19(25)16-5-6-16/h2-4,7-14,16H,5-6,15H2,1H3,(H,31,32).
What are the key properties of 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid?
4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid has a molecular weight of 491.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 167622942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).