methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate

C26H23FN4O4S — CID 155271228

IUPACmethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H23FN4O4S/c1-31-24(10-12-29-31)19-15-23(20(14-21(19)27)22-5-3-4-11-28-22)30-36(33,34)25-13-17(26(32)35-2)8-9-18(25)16-6-7-16/h3-5,8-16,30H,6-7H2,1-2H3
InChIKeyAUIIXZHQDKBCBU-UHFFFAOYSA-N
MW506.56 g/mol
LogP4.75
Rot. Bonds7

About methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate (PubChem CID 155271228) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
PubChem CID155271228
Molecular FormulaC26H23FN4O4S
Molecular Weight506.56 g/mol
Exact Mass506.14
IUPAC Namemethyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-c2ccccn2)c1
InChIInChI=1S/C26H23FN4O4S/c1-31-24(10-12-29-31)19-15-23(20(14-21(19)27)22-5-3-4-11-28-22)30-36(33,34)25-13-17(26(32)35-2)8-9-18(25)16-6-7-16/h3-5,8-16,30H,6-7H2,1-2H3
InChIKeyAUIIXZHQDKBCBU-UHFFFAOYSA-N
XLogP4.75
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate (CID 155271228) is methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3ccnn3C)c(F)cc2-c2ccccn2)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
The InChIKey is AUIIXZHQDKBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-31-24(10-12-29-31)19-15-23(20(14-21(19)27)22-5-3-4-11-28-22)30-36(33,34)25-13-17(26(32)35-2)8-9-18(25)16-6-7-16/h3-5,8-16,30H,6-7H2,1-2H3.
What are the key properties of methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate has a molecular weight of 506.56 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[4-fluoro-5-(2-methylpyrazol-3-yl)-2-pyridin-2-ylphenyl]sulfamoyl]benzoate is sourced from PubChem (CID 155271228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).