2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide

C21H22F2N4O3S — CID 171771896

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide
SMILESCc1cccc2c(C(=O)Nc3cccc(S(N)(=O)=O)c3)n(CC3CCC(F)(F)C3)nc12
InChIInChI=1S/C21H22F2N4O3S/c1-13-4-2-7-17-18(13)26-27(12-14-8-9-21(22,23)11-14)19(17)20(28)25-15-5-3-6-16(10-15)31(24,29)30/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyJRHHHYDJGCCLKR-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.68
Rot. Bonds5

About 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide

2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide (PubChem CID 171771896) has the molecular formula C21H22F2N4O3S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide
PubChem CID171771896
Molecular FormulaC21H22F2N4O3S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide
SMILESCc1cccc2c(C(=O)Nc3cccc(S(N)(=O)=O)c3)n(CC3CCC(F)(F)C3)nc12
InChIInChI=1S/C21H22F2N4O3S/c1-13-4-2-7-17-18(13)26-27(12-14-8-9-21(22,23)11-14)19(17)20(28)25-15-5-3-6-16(10-15)31(24,29)30/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,28)(H2,24,29,30)
InChIKeyJRHHHYDJGCCLKR-UHFFFAOYSA-N
XLogP3.68
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
1H-Indazole-3-carboxamide, N-(1-(aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-
CID 86567357
ab-fubinaca 3-fluorobenzyl isomer
CID 121230674
5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
US9951086, Example 157
CID 118172777
1-[2-oxo-2-[(1R,3S,5R)-3-[[3-(pentafluoro-lambda6-sulfanyl)phenyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]indazole-3-carboxamide
CID 118796778
Ab-fubinaca 3-fluorobenzyl isomer, (+-)-
CID 58124494
AB-FUBINACA isomer 2
CID 132452029
1-benzyl-3-tert-butyl-N-(3-sulfamoylphenyl)pyrazole-5-carboxamide
CID 2812922
1-benzyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 16738566
N-(4-indol-1-ylsulfonylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 16738575
1-(4-methylphenyl)sulfonyl-N-phenylindazole-3-carboxamide
CID 56659697

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide (CID 171771896) is 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide is Cc1cccc2c(C(=O)Nc3cccc(S(N)(=O)=O)c3)n(CC3CCC(F)(F)C3)nc12.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The InChIKey is JRHHHYDJGCCLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O3S/c1-13-4-2-7-17-18(13)26-27(12-14-8-9-21(22,23)11-14)19(17)20(28)25-15-5-3-6-16(10-15)31(24,29)30/h2-7,10,14H,8-9,11-12H2,1H3,(H,25,28)(H2,24,29,30).
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclopentyl)methyl]-7-methyl-N-(3-sulfamoylphenyl)indazole-3-carboxamide is sourced from PubChem (CID 171771896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).