2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide

C21H21F3N4O3S — CID 171771936

IUPAC2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)c2c3cccc(F)c3nn2CC2CCC(F)(F)C2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-25-32(30,31)15-5-2-4-14(10-15)26-20(29)19-16-6-3-7-17(22)18(16)27-28(19)12-13-8-9-21(23,24)11-13/h2-7,10,13,25H,8-9,11-12H2,1H3,(H,26,29)
InChIKeyPNBLIIBKXPBQNM-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.77
Rot. Bonds6

About 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide

2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide (PubChem CID 171771936) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide.

Molecular Properties

Compound Name2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide
PubChem CID171771936
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide
SMILESCNS(=O)(=O)c1cccc(NC(=O)c2c3cccc(F)c3nn2CC2CCC(F)(F)C2)c1
InChIInChI=1S/C21H21F3N4O3S/c1-25-32(30,31)15-5-2-4-14(10-15)26-20(29)19-16-6-3-7-17(22)18(16)27-28(19)12-13-8-9-21(23,24)11-13/h2-7,10,13,25H,8-9,11-12H2,1H3,(H,26,29)
InChIKeyPNBLIIBKXPBQNM-UHFFFAOYSA-N
XLogP3.77
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.77
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
AB-Chminaca
CID 44206133
App-butinaca
CID 154735174
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
Adb-fubinaca
CID 58124399
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900
N-[[1-[2-(methanesulfonamido)ethyl]piperidin-4-yl]methyl]-1-propan-2-ylindazole-3-carboxamide;hydrochloride
CID 21252888
5-Fluoro-AB-PINACA
CID 91936927
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide?
The IUPAC name of 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide (CID 171771936) is 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide.
What is the SMILES notation for 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide?
The canonical SMILES for 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide is CNS(=O)(=O)c1cccc(NC(=O)c2c3cccc(F)c3nn2CC2CCC(F)(F)C2)c1.
What is the InChIKey of 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide?
The InChIKey is PNBLIIBKXPBQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-25-32(30,31)15-5-2-4-14(10-15)26-20(29)19-16-6-3-7-17(22)18(16)27-28(19)12-13-8-9-21(23,24)11-13/h2-7,10,13,25H,8-9,11-12H2,1H3,(H,26,29).
What are the key properties of 2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide?
2-[(3,3-difluorocyclopentyl)methyl]-7-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.77, 6 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-fluoro-N-[3-(methylsulfamoyl)phenyl]indazole-3-carboxamide is sourced from PubChem (CID 171771936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).