3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid

C25H23FN4O4S2 — CID 88849285

IUPAC3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccsc2C(=O)O)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O4S2/c1-15-20-13-28-30(19-6-4-18(26)5-7-19)21(20)12-16-2-3-17(23(15)16)14-29(10-9-27)36(33,34)22-8-11-35-24(22)25(31)32/h4-8,11,13,15,17H,2-3,10,12,14H2,1H3,(H,31,32)/t15-,17+/m0/s1
InChIKeySEVRZIFPECYWQY-DOTOQJQBSA-N
MW526.62 g/mol
LogP4.35
Rot. Bonds7

About 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid

3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid (PubChem CID 88849285) has the molecular formula C25H23FN4O4S2 and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid
PubChem CID88849285
Molecular FormulaC25H23FN4O4S2
Molecular Weight526.62 g/mol
Exact Mass526.11
IUPAC Name3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid
SMILESC[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccsc2C(=O)O)Cc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O4S2/c1-15-20-13-28-30(19-6-4-18(26)5-7-19)21(20)12-16-2-3-17(23(15)16)14-29(10-9-27)36(33,34)22-8-11-35-24(22)25(31)32/h4-8,11,13,15,17H,2-3,10,12,14H2,1H3,(H,31,32)/t15-,17+/m0/s1
InChIKeySEVRZIFPECYWQY-DOTOQJQBSA-N
XLogP4.35
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.62
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid (CID 88849285) is 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid is C[C@@H]1C2=C(CC[C@@H]2CN(CC#N)S(=O)(=O)c2ccsc2C(=O)O)Cc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid?
The InChIKey is SEVRZIFPECYWQY-DOTOQJQBSA-N. The full InChI is InChI=1S/C25H23FN4O4S2/c1-15-20-13-28-30(19-6-4-18(26)5-7-19)21(20)12-16-2-3-17(23(15)16)14-29(10-9-27)36(33,34)22-8-11-35-24(22)25(31)32/h4-8,11,13,15,17H,2-3,10,12,14H2,1H3,(H,31,32)/t15-,17+/m0/s1.
What are the key properties of 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid?
3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid has a molecular weight of 526.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88849285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).