N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole

C23H23F4N5O2S — CID 69170724

IUPACN-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole
SMILESCS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F.c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H17F4N3O2S.C7H6N2/c1-26(24,25)21-9-10-6-7-11(8-13(10)17)23-14-5-3-2-4-12(14)15(22-23)16(18,19)20;1-2-4-7-6(3-1)5-8-9-7/h6-8,21H,2-5,9H2,1H3;1-5H,(H,8,9)
InChIKeyDOHZYSZAGBUNPP-UHFFFAOYSA-N
MW509.53 g/mol
LogP4.52
Rot. Bonds4

About N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole

N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole (PubChem CID 69170724) has the molecular formula C23H23F4N5O2S and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole
PubChem CID69170724
Molecular FormulaC23H23F4N5O2S
Molecular Weight509.53 g/mol
Exact Mass509.15
IUPAC NameN-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole
SMILESCS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F.c1ccc2[nH]ncc2c1
InChIInChI=1S/C16H17F4N3O2S.C7H6N2/c1-26(24,25)21-9-10-6-7-11(8-13(10)17)23-14-5-3-2-4-12(14)15(22-23)16(18,19)20;1-2-4-7-6(3-1)5-8-9-7/h6-8,21H,2-5,9H2,1H3;1-5H,(H,8,9)
InChIKeyDOHZYSZAGBUNPP-UHFFFAOYSA-N
XLogP4.52
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole?
The IUPAC name of N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole (CID 69170724) is N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole.
What is the SMILES notation for N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole?
The canonical SMILES for N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole is CS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1F.c1ccc2[nH]ncc2c1.
What is the InChIKey of N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole?
The InChIKey is DOHZYSZAGBUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O2S.C7H6N2/c1-26(24,25)21-9-10-6-7-11(8-13(10)17)23-14-5-3-2-4-12(14)15(22-23)16(18,19)20;1-2-4-7-6(3-1)5-8-9-7/h6-8,21H,2-5,9H2,1H3;1-5H,(H,8,9).
What are the key properties of N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole?
N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole has a molecular weight of 509.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]methanesulfonamide;1H-indazole is sourced from PubChem (CID 69170724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).