N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

C26H29FN4O3S — CID 46424971

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H29FN4O3S/c27-22-13-12-20(16-25(22)35(33,34)30-14-5-2-6-15-30)26(32)29-23-10-7-11-24-21(23)17-28-31(24)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-13,16-17,23H,2,5-7,10-11,14-15,18H2,(H,29,32)
InChIKeyWRMBBHIQOLHKTA-UHFFFAOYSA-N
MW496.61 g/mol
LogP4.05
Rot. Bonds6

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 46424971) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID46424971
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H29FN4O3S/c27-22-13-12-20(16-25(22)35(33,34)30-14-5-2-6-15-30)26(32)29-23-10-7-11-24-21(23)17-28-31(24)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-13,16-17,23H,2,5-7,10-11,14-15,18H2,(H,29,32)
InChIKeyWRMBBHIQOLHKTA-UHFFFAOYSA-N
XLogP4.05
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide with MolForge

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Related Compounds

4-fluoro-3-piperidin-1-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2450774
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 167879462
4-fluoro-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86949752
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(diethylsulfamoyl)-2-fluorobenzamide
CID 55622374
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-5-(2-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 55637295
N-[(4S)-1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]pyridine-4-carboxamide
CID 95856441
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (CID 46424971) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is O=C(NC1CCCc2c1cnn2Cc1ccccc1)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is WRMBBHIQOLHKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c27-22-13-12-20(16-25(22)35(33,34)30-14-5-2-6-15-30)26(32)29-23-10-7-11-24-21(23)17-28-31(24)18-19-8-3-1-4-9-19/h1,3-4,8-9,12-13,16-17,23H,2,5-7,10-11,14-15,18H2,(H,29,32).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 496.61 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46424971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).