5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine

C18H14F4N6O2S — CID 155151948

IUPAC5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIInChI=1S/C18H14F4N6O2S/c1-31(29,30)28-3-2-8-11(7-28)15(10-6-24-27-17(10)18(20,21)22)25-16-12(19)4-13-9(14(8)16)5-23-26-13/h4-6H,2-3,7H2,1H3,(H,23,26)(H,24,27)
InChIKeyXTYUANUZTJXPPE-UHFFFAOYSA-N
MW454.41 g/mol
LogP2.98
Rot. Bonds2

About 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine

5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine (PubChem CID 155151948) has the molecular formula C18H14F4N6O2S and a molecular weight of 454.41 g/mol. Its IUPAC name is 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine.

Molecular Properties

Compound Name5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
PubChem CID155151948
Molecular FormulaC18H14F4N6O2S
Molecular Weight454.41 g/mol
Exact Mass454.08
IUPAC Name5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
SMILESCS(=O)(=O)N1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIInChI=1S/C18H14F4N6O2S/c1-31(29,30)28-3-2-8-11(7-28)15(10-6-24-27-17(10)18(20,21)22)25-16-12(19)4-13-9(14(8)16)5-23-26-13/h4-6H,2-3,7H2,1H3,(H,23,26)(H,24,27)
InChIKeyXTYUANUZTJXPPE-UHFFFAOYSA-N
XLogP2.98
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-9-methylsulfanyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 162609538
[5-fluoro-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-9-yl]methanamine
CID 164624175
N,N,N'-trimethyl-N'-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-yl]ethane-1,2-diamine
CID 155151683
11-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-4,5,10-triazatetracyclo[7.6.0.02,6.012,15]pentadeca-1(9),2(6),3,7,10,12(15)-hexaene
CID 150409843
9-methyl-7-(5-methyl-1H-pyrazol-4-yl)-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 155619047
7-(5-methyl-1H-pyrazol-4-yl)-9-propan-2-yl-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine
CID 161468389
N-(4,6-dimethylpyrimidin-2-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-9-amine
CID 155151708
5-chloro-7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridine;molecular hydrogen;sulfane
CID 163936078
7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-5-ol;molecular hydrogen;sulfane
CID 163452708
9-(4-methylpiperazin-1-yl)-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-pyrazolo[4,5-f]quinoline
CID 155151602
1-methylsulfonyl-4-[6-(trifluoromethyl)-1H-indazol-4-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline
CID 121326760
N-[2-(dimethylamino)ethyl]-5-(5-fluoro-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-7-yl)pyridine-2-carboxamide
CID 177299839

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine?
The IUPAC name of 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine (CID 155151948) is 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine.
What is the SMILES notation for 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine?
The canonical SMILES for 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine is CS(=O)(=O)N1CCc2c(c(-c3cn[nH]c3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1.
What is the InChIKey of 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine?
The InChIKey is XTYUANUZTJXPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N6O2S/c1-31(29,30)28-3-2-8-11(7-28)15(10-6-24-27-17(10)18(20,21)22)25-16-12(19)4-13-9(14(8)16)5-23-26-13/h4-6H,2-3,7H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine?
5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine has a molecular weight of 454.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-9-methylsulfonyl-7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-3,8,10,11-tetrahydroindazolo[5,4-c][2,7]naphthyridine is sourced from PubChem (CID 155151948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).