3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid

C25H21F3N2O2S — CID 11317373

IUPAC3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C25H21F3N2O2S/c1-16-13-22(11-5-17(16)6-12-23(31)32)33-15-19-4-2-3-18-14-30(29-24(18)19)21-9-7-20(8-10-21)25(26,27)28/h2-5,7-11,13-14H,6,12,15H2,1H3,(H,31,32)
InChIKeyPUTFMSLXIMINGD-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.66
Rot. Bonds7

About 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid

3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid (PubChem CID 11317373) has the molecular formula C25H21F3N2O2S and a molecular weight of 470.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid
PubChem CID11317373
Molecular FormulaC25H21F3N2O2S
Molecular Weight470.52 g/mol
Exact Mass470.13
IUPAC Name3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid
SMILESCc1cc(SCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O
InChIInChI=1S/C25H21F3N2O2S/c1-16-13-22(11-5-17(16)6-12-23(31)32)33-15-19-4-2-3-18-14-30(29-24(18)19)21-9-7-20(8-10-21)25(26,27)28/h2-5,7-11,13-14H,6,12,15H2,1H3,(H,31,32)
InChIKeyPUTFMSLXIMINGD-UHFFFAOYSA-N
XLogP6.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid (CID 11317373) is 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid is Cc1cc(SCc2cccc3cn(-c4ccc(C(F)(F)F)cc4)nc23)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
The InChIKey is PUTFMSLXIMINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S/c1-16-13-22(11-5-17(16)6-12-23(31)32)33-15-19-4-2-3-18-14-30(29-24(18)19)21-9-7-20(8-10-21)25(26,27)28/h2-5,7-11,13-14H,6,12,15H2,1H3,(H,31,32).
What are the key properties of 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid?
3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid has a molecular weight of 470.52 g/mol, XLogP of 6.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]indazol-7-yl]methylsulfanyl]phenyl]propanoic acid is sourced from PubChem (CID 11317373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).