2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide

C20H19F3N4O3S — CID 171772044

IUPAC2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c3ccc(F)cc3nn2CC2CCCC2(F)F)c1
InChIInChI=1S/C20H19F3N4O3S/c21-13-6-7-16-17(9-13)26-27(11-12-3-2-8-20(12,22)23)18(16)19(28)25-14-4-1-5-15(10-14)31(24,29)30/h1,4-7,9-10,12H,2-3,8,11H2,(H,25,28)(H2,24,29,30)
InChIKeyZCOIMLDROPRXTN-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.51
Rot. Bonds5

About 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide

2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide (PubChem CID 171772044) has the molecular formula C20H19F3N4O3S and a molecular weight of 452.46 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide
PubChem CID171772044
Molecular FormulaC20H19F3N4O3S
Molecular Weight452.46 g/mol
Exact Mass452.11
IUPAC Name2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide
SMILESNS(=O)(=O)c1cccc(NC(=O)c2c3ccc(F)cc3nn2CC2CCCC2(F)F)c1
InChIInChI=1S/C20H19F3N4O3S/c21-13-6-7-16-17(9-13)26-27(11-12-3-2-8-20(12,22)23)18(16)19(28)25-14-4-1-5-15(10-14)31(24,29)30/h1,4-7,9-10,12H,2-3,8,11H2,(H,25,28)(H2,24,29,30)
InChIKeyZCOIMLDROPRXTN-UHFFFAOYSA-N
XLogP3.51
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.51
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
Adb-fubinaca
CID 58124399
N-(4-sulfamoylphenyl)-1H-indazole-3-carboxamide
CID 9926933
N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 44206137
N-(1-(2-((N-Methylsulfonyl)amino)ethyl)piperidin-4-yl)-1-isopropylindazole-3-carboxamide Maleate
CID 9909343
1H-Indazole-3-carboxamide, N-(1-(aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-
CID 86567357
(S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
CID 125369761
ab-fubinaca 3-fluorobenzyl isomer
CID 121230674
5-tert-butyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(phenylmethyl)-3-pyrazolecarboxamide
CID 2812921
US9951086, Example 162
CID 118172736
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The IUPAC name of 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide (CID 171772044) is 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide.
What is the SMILES notation for 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The canonical SMILES for 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide is NS(=O)(=O)c1cccc(NC(=O)c2c3ccc(F)cc3nn2CC2CCCC2(F)F)c1.
What is the InChIKey of 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
The InChIKey is ZCOIMLDROPRXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3S/c21-13-6-7-16-17(9-13)26-27(11-12-3-2-8-20(12,22)23)18(16)19(28)25-14-4-1-5-15(10-14)31(24,29)30/h1,4-7,9-10,12H,2-3,8,11H2,(H,25,28)(H2,24,29,30).
What are the key properties of 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide?
2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopentyl)methyl]-6-fluoro-N-(3-sulfamoylphenyl)indazole-3-carboxamide is sourced from PubChem (CID 171772044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).