4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole

C27H28F4N4O2S — CID 56837035

IUPAC4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CC(c3cc4c(cc3F)CC(N3CCC3)C4Cc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C27H28F4N4O2S/c1-33-16-21(13-32-33)38(36,37)35-14-19(15-35)23-12-22-18(10-25(23)28)11-26(34-6-3-7-34)24(22)9-17-4-2-5-20(8-17)27(29,30)31/h2,4-5,8,10,12-13,16,19,24,26H,3,6-7,9,11,14-15H2,1H3
InChIKeyLNBZCGLYWRGCMB-UHFFFAOYSA-N
MW548.61 g/mol
LogP4.32
Rot. Bonds6

About 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole

4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole (PubChem CID 56837035) has the molecular formula C27H28F4N4O2S and a molecular weight of 548.61 g/mol. Its IUPAC name is 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole.

Molecular Properties

Compound Name4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole
PubChem CID56837035
Molecular FormulaC27H28F4N4O2S
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC Name4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole
SMILESCn1cc(S(=O)(=O)N2CC(c3cc4c(cc3F)CC(N3CCC3)C4Cc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C27H28F4N4O2S/c1-33-16-21(13-32-33)38(36,37)35-14-19(15-35)23-12-22-18(10-25(23)28)11-26(34-6-3-7-34)24(22)9-17-4-2-5-20(8-17)27(29,30)31/h2,4-5,8,10,12-13,16,19,24,26H,3,6-7,9,11,14-15H2,1H3
InChIKeyLNBZCGLYWRGCMB-UHFFFAOYSA-N
XLogP4.32
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole?
The IUPAC name of 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole (CID 56837035) is 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole.
What is the SMILES notation for 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole?
The canonical SMILES for 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole is Cn1cc(S(=O)(=O)N2CC(c3cc4c(cc3F)CC(N3CCC3)C4Cc3cccc(C(F)(F)F)c3)C2)cn1.
What is the InChIKey of 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole?
The InChIKey is LNBZCGLYWRGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2S/c1-33-16-21(13-32-33)38(36,37)35-14-19(15-35)23-12-22-18(10-25(23)28)11-26(34-6-3-7-34)24(22)9-17-4-2-5-20(8-17)27(29,30)31/h2,4-5,8,10,12-13,16,19,24,26H,3,6-7,9,11,14-15H2,1H3.
What are the key properties of 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole?
4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole has a molecular weight of 548.61 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(azetidin-1-yl)-6-fluoro-3-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]azetidin-1-yl]sulfonyl-1-methylpyrazole is sourced from PubChem (CID 56837035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).