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

C26H25FN4O4S2 — CID 87306932

IUPACmethyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC#N)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C26H25FN4O4S2/c1-16-21-14-29-31(20-7-5-19(27)6-8-20)22(21)13-17-3-4-18(24(16)17)15-30(11-10-28)37(33,34)23-9-12-36-25(23)26(32)35-2/h5-9,12,14,16,18H,3-4,11,13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyZDOYJJNPGMWIGV-FUHWJXTLSA-N
MW540.64 g/mol
LogP4.44
Rot. Bonds7

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

methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate (PubChem CID 87306932) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate
PubChem CID87306932
Molecular FormulaC26H25FN4O4S2
Molecular Weight540.64 g/mol
Exact Mass540.13
IUPAC Namemethyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1S(=O)(=O)N(CC#N)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2
InChIInChI=1S/C26H25FN4O4S2/c1-16-21-14-29-31(20-7-5-19(27)6-8-20)22(21)13-17-3-4-18(24(16)17)15-30(11-10-28)37(33,34)23-9-12-36-25(23)26(32)35-2/h5-9,12,14,16,18H,3-4,11,13,15H2,1-2H3/t16-,18+/m0/s1
InChIKeyZDOYJJNPGMWIGV-FUHWJXTLSA-N
XLogP4.44
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
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CID 2438260
methyl 3-(N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)sulfamoyl)thiophene-2-carboxylate
CID 71790798
methyl 3-(N-(2-(3-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethyl)sulfamoyl)thiophene-2-carboxylate
CID 72718543
[2-(4-Fluorophenyl)-3-pyridin-4-ylpyrazolo[1,5-a]pyridin-5-yl]methyl 5-methylsulfonylthiophene-2-carboxylate
CID 10279032
methyl 3-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(cyanomethyl)sulfamoyl]thiophene-2-carboxylate
CID 44217719
Methyl 3-[[1-[(4-fluorophenyl)methyl]indazol-5-yl]sulfamoyl]thiophene-2-carboxylate
CID 59009959
methyl 2-[cyclopropylmethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]benzoate
CID 67204552
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
Butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[3-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate
CID 90837412
Butyl 2-(2-methylpropyl)-5-sulfamoyl-4-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]thiophene-3-carboxylate
CID 91532353
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate (CID 87306932) is methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate is COC(=O)c1sccc1S(=O)(=O)N(CC#N)C[C@H]1CCC2=C1[C@@H](C)c1cnn(-c3ccc(F)cc3)c1C2.
What is the InChIKey of methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate?
The InChIKey is ZDOYJJNPGMWIGV-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-16-21-14-29-31(20-7-5-19(27)6-8-20)22(21)13-17-3-4-18(24(16)17)15-30(11-10-28)37(33,34)23-9-12-36-25(23)26(32)35-2/h5-9,12,14,16,18H,3-4,11,13,15H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate?
methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[cyanomethyl-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 87306932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).